N,N-dimethyl-N'-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'-(pyridin-3-ylmethyl)butanediamide

• ChemBase编号: 405298
• 分子式: C26H36N4O2
• 平均质量: 436.58964
• 单一同位素质量: 436.28382641
• SMILES: N(C(=O)CCC(=O)N(C)C)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)CCC(=O)N(C)C
• InChI: InChI=1S/C26H36N4O2/c1-21-7-4-5-9-24(21)20-29-15-12-22(13-16-29)18-30(19-23-8-6-14-27-17-23)26(32)11-10-25(31)28(2)3/h4-9,14,17,22H,10-13,15-16,18-20H2,1-3H3
• InChIKey: XVBIPETWKQEEHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-N'-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'-(pyridin-3-ylmethyl)butanediamide
• IUPAC传统名: N,N-dimethyl-N'-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'-(pyridin-3-ylmethyl)succinamide
• 别名: N,N-dimethyl-N'-{[1-(2-methylbenzyl)-4-piperidinyl]methyl}-N'-(3-pyridinylmethyl)succinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2502904
• LogD (pH = 7.4): 0.30522788
• Log P: 2.114438
• 摩尔折射率: 129.1468 cm^3
• 极化性: 49.783997 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.49
• LOG S: -2.3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9