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

• ChemBase编号: 450329
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCC(CC1)N1CCCC(C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C25H34N4O/c1-20-6-4-7-21(16-20)18-28-14-10-24(11-15-28)29-13-5-8-22(19-29)25(30)27-17-23-9-2-3-12-26-23/h2-4,6-7,9,12,16,22,24H,5,8,10-11,13-15,17-19H2,1H3,(H,27,30)
• InChIKey: WNXNWELRYVHXBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-{1-[(3-methylphenyl)methyl]piperidin-4-yl}-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(3-methylbenzyl)-N-(pyridin-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.383537
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5584846
• LogD (pH = 7.4): -0.23729736
• Log P: 2.6888943
• 摩尔折射率: 121.9733 cm^3
• 极化性: 47.550564 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