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2-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide

ChemBase ID: 341285
Molecular Formular: C23H30ClN3O2
Molecular Mass: 415.9562
Monoisotopic Mass: 415.2026549
SMILES and InChIs

SMILES:
C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)c1cc(ncc1)Cl
Canonical SMILES:
CCN(C(=O)c1ccnc(c1)Cl)CC1CCCN(C1)CCc1cccc(c1)OC
InChI:
InChI=1S/C23H30ClN3O2/c1-3-27(23(28)20-9-11-25-22(24)15-20)17-19-7-5-12-26(16-19)13-10-18-6-4-8-21(14-18)29-2/h4,6,8-9,11,14-15,19H,3,5,7,10,12-13,16-17H2,1-2H3
InChIKey:
SBPWWRPJPSACHJ-UHFFFAOYSA-N

Cite this record

CBID:341285 http://www.chembase.cn/molecule-341285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
IUPAC Traditional name
2-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyridine-4-carboxamide
Synonyms
2-chloro-N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)isonicotinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 0.4963555  LogD (pH = 7.4) 2.150557 
Log P 3.6190224  Molar Refractivity 119.3887 cm3
Polarizability 45.440807 Å3 Polar Surface Area 45.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.31  LOG S -4.11 
Polar Surface Area 45.67 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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