2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide

• ChemBase编号: 674531
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N(C(=O)C(C)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CC(C(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C
• InChI: InChI=1S/C24H33N3O/c1-19(2)24(28)27(17-22-8-6-12-25-15-22)16-21-10-13-26(14-11-21)18-23-9-5-4-7-20(23)3/h4-9,12,15,19,21H,10-11,13-14,16-18H2,1-3H3
• InChIKey: UTQSBISFIFVVTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• IUPAC传统名: 2-methyl-N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)propanamide
• 别名: 2-methyl-N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.52795935
• LogD (pH = 7.4): 2.0834777
• Log P: 3.892688
• 摩尔折射率: 115.8393 cm^3
• 极化性: 44.917847 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: 3.18
• LOG S: -3.38
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7