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

• ChemBase编号: 333758
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N(CC1CCN(CCc2c(OC)cccc2)CC1)C)c1cnccc1
• Canonical SMILES: COc1ccccc1CCN1CCC(CC1)CN(C(=O)c1cccnc1)C
• InChI: InChI=1S/C22H29N3O2/c1-24(22(26)20-7-5-12-23-16-20)17-18-9-13-25(14-10-18)15-11-19-6-3-4-8-21(19)27-2/h3-8,12,16,18H,9-11,13-15,17H2,1-2H3
• InChIKey: ZQVGAHORLIMBSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.72031635
• LogD (pH = 7.4): 0.9456454
• Log P: 2.3964357
• 摩尔折射率: 108.8728 cm^3
• 极化性: 41.672962 Å^3
• 极化表面积: 45.67 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: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -2.88
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6