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

• ChemBase编号: 518412
• 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)c1cnccc1
• Canonical SMILES: COc1ccccc1CCN1CCCC(C1)CN(C(=O)c1cccnc1)C
• InChI: InChI=1S/C22H29N3O2/c1-24(22(26)20-9-5-12-23-15-20)16-18-7-6-13-25(17-18)14-11-19-8-3-4-10-21(19)27-2/h3-5,8-10,12,15,18H,6-7,11,13-14,16-17H2,1-2H3
• InChIKey: GRHJXJALIDNHCQ-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-3-carboxamide
• IUPAC传统名: N-({1-[2-(2-methoxyphenyl)ethyl]piperidin-3-yl}methyl)-N-methylpyridine-3-carboxamide
• 别名: N-({1-[2-(2-methoxyphenyl)ethyl]-3-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): -0.71136737
• LogD (pH = 7.4): 0.9321331
• Log P: 2.4379926
• 摩尔折射率: 108.774 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: 2.95
• LOG S: -2.9
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6