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

• ChemBase编号: 475670
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(CC(C(=O)NCc2cnccc2)CCC1)C1CCN(CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)C)NCc1cccnc1
• InChI: InChI=1S/C25H34N4O/c1-20-6-8-21(9-7-20)18-28-14-10-24(11-15-28)29-13-3-5-23(19-29)25(30)27-17-22-4-2-12-26-16-22/h2,4,6-9,12,16,23-24H,3,5,10-11,13-15,17-19H2,1H3,(H,27,30)
• InChIKey: VEQLLUODZHOGEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(4-methylbenzyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5084505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6071174
• LogD (pH = 7.4): -0.29883295
• Log P: 2.6074224
• 摩尔折射率: 122.4955 cm^3
• 极化性: 47.54966 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.38
• LOG S: -2.9
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6