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: 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

NAMES AND DATABASE IDS

Names

• 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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.47555077
• LogD (pH = 7.4): 1.1614983
• Log P: 2.672353
• Molar Refractivity: 117.0739 cm^3
• Polarizability: 44.875336 Å^3
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.12
• LOG S: -3.27
• Polar Surface Area: 64.13 Å^2
• Rotatable Bonds: 5