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

• ChemBase编号: 584427
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N(C(=O)CCC)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: CCCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H33N3O/c1-3-7-24(28)27(18-22-9-6-13-25-16-22)17-21-11-14-26(15-12-21)19-23-10-5-4-8-20(23)2/h4-6,8-10,13,16,21H,3,7,11-12,14-15,17-19H2,1-2H3
• InChIKey: WIZHHPDWZFPVCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4295417
• LogD (pH = 7.4): 1.9850601
• Log P: 3.7942703
• 摩尔折射率: 115.8658 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.36
• LOG S: -3.54
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8