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

• ChemBase编号: 608052
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N(C(=O)C(=O)N)(Cc1cnccc1)CC1CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: O=C(N(Cc1cccnc1)CC1CCN(CC1)Cc1ccccc1C)C(=O)N
• InChI: InChI=1S/C22H28N4O2/c1-17-5-2-3-7-20(17)16-25-11-8-18(9-12-25)14-26(22(28)21(23)27)15-19-6-4-10-24-13-19/h2-7,10,13,18H,8-9,11-12,14-16H2,1H3,(H2,23,27)
• InChIKey: QRRSOYCPDLUTGL-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)ethanediamide
• IUPAC传统名: N'-({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)-N'-(pyridin-3-ylmethyl)ethanediamide
• 别名: N-{[1-(2-methylbenzyl)piperidin-4-yl]methyl}-N-(pyridin-3-ylmethyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 13.876252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5628926
• LogD (pH = 7.4): -0.007379458
• Log P: 1.8018174
• 摩尔折射率: 110.255 cm^3
• 极化性: 42.41248 Å^3
• 极化表面积: 79.53 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: 1
• Log P: 1.38
• LOG S: -1.85
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 7