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

• ChemBase ID: 570373
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: C(=O)(N(CC1CN(CCc2cc(OC)ccc2)CCC1)CC)c1cnccc1
• Canonical SMILES: CCN(C(=O)c1cccnc1)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C23H31N3O2/c1-3-26(23(27)21-9-5-12-24-16-21)18-20-8-6-13-25(17-20)14-11-19-7-4-10-22(15-19)28-2/h4-5,7,9-10,12,15-16,20H,3,6,8,11,13-14,17-18H2,1-2H3
• InChIKey: HEIOFGWXMLKXCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]piperidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: N-ethyl-N-({1-[2-(3-methoxyphenyl)ethyl]-3-piperidinyl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.3297197
• LogD (pH = 7.4): 1.3305272
• Log P: 2.7948005
• Molar Refractivity: 113.5226 cm^3
• Polarizability: 43.515453 Å^3
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.56
• LOG S: -3.25
• Polar Surface Area: 45.67 Å^2
• Rotatable Bonds: 6