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146986-50-7 molecular structure
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(1R)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide

ChemBase ID: 6359
Molecular Formular: C14H21N3O
Molecular Mass: 247.33604
Monoisotopic Mass: 247.16846231
SMILES and InChIs

SMILES:
O=C([C@H]1CC[C@@H](CC1)[C@@H](C)N)Nc1ccncc1
Canonical SMILES:
C[C@H]([C@@H]1CC[C@H](CC1)C(=O)Nc1ccncc1)N
InChI:
InChI=1S/C14H21N3O/c1-10(15)11-2-4-12(5-3-11)14(18)17-13-6-8-16-9-7-13/h6-12H,2-5,15H2,1H3,(H,16,17,18)/t10-,11-,12-/m1/s1
InChIKey:
IYOZTVGMEWJPKR-IJLUTSLNSA-N

Cite this record

CBID:6359 http://www.chembase.cn/molecule-6359.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide
(1R,4r)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide
IUPAC Traditional name
(1R)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide
(1R,4r)-4-[(1R)-1-aminoethyl]-N-(pyridin-4-yl)cyclohexane-1-carboxamide
Synonyms
(R)-TRANS-4-(1-AMINOETHYL)-N-(4-PYRIDYL) CYCLOHEXANECARBOXAMIDE
Y-27632
CAS Number
146986-50-7
PubChem SID
160969698
PubChem CID
448042
Chemspider ID
20016532
DrugBank ID
DB08756
Wikipedia Title
Y-27632

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 13.44126  H Acceptors
H Donor LogD (pH = 5.5) -2.010109 
LogD (pH = 7.4) -1.4054664  Log P 1.3447734 
Molar Refractivity 72.4429 cm3 Polarizability 27.996195 Å3
Polar Surface Area 68.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 1.0  LOG S -2.65 
Solubility (Water) 5.52e-01 g/l 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB08756 external link
Drug information: experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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