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

• ChemBase编号: 625744
• 分子式: C22H29N3O2
• 平均质量: 367.48456
• 单一同位素质量: 367.22597718
• SMILES: C(=O)(N(CC1CN(CCc2c(OC)cccc2)CCC1)C)c1ccncc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1ccncc1)C
• InChI: InChI=1S/C22H29N3O2/c1-24(22(26)20-9-12-23-13-10-20)16-18-6-5-14-25(17-18)15-11-19-7-3-4-8-21(19)27-2/h3-4,7-10,12-13,18H,5-6,11,14-17H2,1-2H3
• InChIKey: UUNCBSYIZKFKER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.71653646
• LogD (pH = 7.4): 0.9202838
• Log P: 2.4379926
• 摩尔折射率: 108.774 cm^3
• 极化性: 41.672314 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: 2.95
• LOG S: -2.89
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6