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N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxypyridine-3-carbonyl)-N-methylpiperidin-3-amine

ChemBase ID: 410160
Molecular Formular: C23H31N3O4
Molecular Mass: 413.50994
Monoisotopic Mass: 413.23145649
SMILES and InChIs

SMILES:
C(=O)(N1CC(N(CCc2cc(c(cc2)OC)OC)C)CCC1)c1c(nccc1)OC
Canonical SMILES:
COc1cc(CCN(C2CCCN(C2)C(=O)c2cccnc2OC)C)ccc1OC
InChI:
InChI=1S/C23H31N3O4/c1-25(14-11-17-9-10-20(28-2)21(15-17)29-3)18-7-6-13-26(16-18)23(27)19-8-5-12-24-22(19)30-4/h5,8-10,12,15,18H,6-7,11,13-14,16H2,1-4H3
InChIKey:
CNYRSECURACCMQ-UHFFFAOYSA-N

Cite this record

CBID:410160 http://www.chembase.cn/molecule-410160.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxypyridine-3-carbonyl)-N-methylpiperidin-3-amine
IUPAC Traditional name
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-methoxypyridine-3-carbonyl)-N-methylpiperidin-3-amine
Synonyms
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-methoxy-3-pyridinyl)carbonyl]-N-methyl-3-piperidinamine

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) -0.47555077  LogD (pH = 7.4) 1.1614983 
Log P 2.672353  Molar Refractivity 117.0739 cm3
Polarizability 44.875336 Å3 Polar Surface Area 64.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.12  LOG S -3.27 
Polar Surface Area 64.13 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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