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

• ChemBase编号: 655617
• 分子式: C24H31N3O
• 平均质量: 377.52244
• 单一同位素质量: 377.24671263
• SMILES: N(C(=O)CC=C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: C=CCC(=O)N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H31N3O/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/h3-6,8-10,13,16,21H,1,7,11-12,14-15,17-19H2,2H3
• InChIKey: PAUWALRYUJWWGF-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)but-3-enamide
• IUPAC传统名: N-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N-(pyridin-3-ylmethyl)but-3-enamide
• 别名: N-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N-(3-pyridinylmethyl)-3-butenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.12555398
• LogD (pH = 7.4): 1.6810721
• Log P: 3.4902823
• 摩尔折射率: 115.9099 cm^3
• 极化性: 44.68175 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: 3.16
• LOG S: -3.03
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8