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

• ChemBase编号: 395988
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CCCCC1)NCc1ccccn1
• InChI: InChI=1S/C24H38N4O/c29-24(26-17-22-10-4-5-13-25-22)21-9-6-14-28(19-21)23-11-15-27(16-12-23)18-20-7-2-1-3-8-20/h4-5,10,13,20-21,23H,1-3,6-9,11-12,14-19H2,(H,26,29)
• InChIKey: MTMLEPYTSCIXEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3886676
• LogD (pH = 7.4): -1.0747586
• Log P: 2.565283
• 摩尔折射率: 118.0645 cm^3
• 极化性: 46.503246 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: 2.85
• LOG S: -3.59
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6