1-[1-(2-cyclohexylethyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 524332
• 分子式: C25H40N4O
• 平均质量: 412.6113
• 单一同位素质量: 412.32021192
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CCC1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CCC1CCCCC1)NCc1ccccn1
• InChI: InChI=1S/C25H40N4O/c30-25(27-19-23-10-4-5-14-26-23)22-9-6-15-29(20-22)24-12-17-28(18-13-24)16-11-21-7-2-1-3-8-21/h4-5,10,14,21-22,24H,1-3,6-9,11-13,15-20H2,(H,27,30)
• InChIKey: HVAVMBBOKONSHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8684878
• LogD (pH = 7.4): -0.4634407
• Log P: 2.9318979
• 摩尔折射率: 122.7425 cm^3
• 极化性: 48.347607 Å^3
• 极化表面积: 48.47 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: 3.61
• LOG S: -3.99
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 7