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N-methyl-N-{2-phenyl-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide

ChemBase ID: 320145
Molecular Formular: C29H31N3OS
Molecular Mass: 469.64094
Monoisotopic Mass: 469.21878363
SMILES and InChIs

SMILES:
C(=O)(N(C(C1CCN(Cc2cc3ncccc3cc2)CC1)Cc1ccccc1)C)c1sccc1
Canonical SMILES:
O=C(N(C(C1CCN(CC1)Cc1ccc2c(c1)nccc2)Cc1ccccc1)C)c1cccs1
InChI:
InChI=1S/C29H31N3OS/c1-31(29(33)28-10-6-18-34-28)27(20-22-7-3-2-4-8-22)25-13-16-32(17-14-25)21-23-11-12-24-9-5-15-30-26(24)19-23/h2-12,15,18-19,25,27H,13-14,16-17,20-21H2,1H3
InChIKey:
HTPNAQKIDNSIFL-UHFFFAOYSA-N

Cite this record

CBID:320145 http://www.chembase.cn/molecule-320145.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-N-{2-phenyl-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
IUPAC Traditional name
N-methyl-N-{2-phenyl-1-[1-(quinolin-7-ylmethyl)piperidin-4-yl]ethyl}thiophene-2-carboxamide
Synonyms
N-methyl-N-{2-phenyl-1-[1-(7-quinolinylmethyl)-4-piperidinyl]ethyl}-2-thiophenecarboxamide

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 10967610 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.527955  LogD (pH = 7.4) 4.198384 
Log P 5.6265554  Molar Refractivity 139.6605 cm3
Polarizability 55.049107 Å3 Polar Surface Area 36.44 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.61  LOG S -5.13 
Polar Surface Area 36.44 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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