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8-chloro-2-(furan-2-yl)-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide

ChemBase ID: 320049
Molecular Formular: C19H18ClN3O2
Molecular Mass: 355.81812
Monoisotopic Mass: 355.10875451
SMILES and InChIs

SMILES:
n1c2c(c(C(=O)N[C@H]3CNCCC3)cc1c1occc1)cccc2Cl
Canonical SMILES:
O=C(c1cc(nc2c1cccc2Cl)c1ccco1)N[C@@H]1CCCNC1
InChI:
InChI=1S/C19H18ClN3O2/c20-15-6-1-5-13-14(19(24)22-12-4-2-8-21-11-12)10-16(23-18(13)15)17-7-3-9-25-17/h1,3,5-7,9-10,12,21H,2,4,8,11H2,(H,22,24)/t12-/m1/s1
InChIKey:
TXOSKHZEMLVVNX-GFCCVEGCSA-N

Cite this record

CBID:320049 http://www.chembase.cn/molecule-320049.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-chloro-2-(furan-2-yl)-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide
IUPAC Traditional name
8-chloro-2-(furan-2-yl)-N-[(3R)-piperidin-3-yl]quinoline-4-carboxamide
Synonyms
8-chloro-2-(2-furyl)-N-[(3R)-3-piperidinyl]-4-quinolinecarboxamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.125638  H Acceptors
H Donor LogD (pH = 5.5) -0.17193753 
LogD (pH = 7.4) 0.90824527  Log P 3.003745 
Molar Refractivity 95.8499 cm3 Polarizability 39.503567 Å3
Polar Surface Area 67.16 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.58  LOG S -4.0 
Polar Surface Area 67.16 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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