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

• ChemBase编号: 467486
• 分子式: C23H31N3O
• 平均质量: 365.51174
• 单一同位素质量: 365.24671263
• SMILES: C(=O)(N(CC1CCN(CCc2c(C)cccc2)CC1)CC)c1cnccc1
• Canonical SMILES: CCN(C(=O)c1cccnc1)CC1CCN(CC1)CCc1ccccc1C
• InChI: InChI=1S/C23H31N3O/c1-3-26(23(27)22-9-6-13-24-17-22)18-20-10-14-25(15-11-20)16-12-21-8-5-4-7-19(21)2/h4-9,13,17,20H,3,10-12,14-16,18H2,1-2H3
• InChIKey: KBNOUTNFRJDXKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-4-yl}methyl)pyridine-3-carboxamide
• 别名: N-ethyl-N-({1-[2-(2-methylphenyl)ethyl]-4-piperidinyl}methyl)nicotinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0997169
• LogD (pH = 7.4): 1.5435075
• Log P: 3.4243364
• 摩尔折射率: 112.1994 cm^3
• 极化性: 42.777817 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -3.67
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6