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

• ChemBase编号: 512902
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(C2CCN(Cc3cc(ccc3)C)CC2)CCC(C(=O)NCc2cnccc2)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C25H34N4O/c1-20-4-2-5-21(16-20)19-28-12-9-24(10-13-28)29-14-7-23(8-15-29)25(30)27-18-22-6-3-11-26-17-22/h2-6,11,16-17,23-24H,7-10,12-15,18-19H2,1H3,(H,27,30)
• InChIKey: CLXYIZDFZJWMIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.451838
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8050666
• LogD (pH = 7.4): -0.2875417
• Log P: 2.451515
• 摩尔折射率: 122.6495 cm^3
• 极化性: 47.549698 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: 1.77
• LOG S: -3.33
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6