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

• ChemBase编号: 322189
• 分子式: C23H36N4O
• 平均质量: 384.55814
• 单一同位素质量: 384.28891179
• SMILES: N1(CC(C(=O)NCc2ncccc2)CCC1)C1CCN(CC1)CC1CCCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)CC1CCCC1)NCc1ccccn1
• InChI: InChI=1S/C23H36N4O/c28-23(25-16-21-9-3-4-12-24-21)20-8-5-13-27(18-20)22-10-14-26(15-11-22)17-19-6-1-2-7-19/h3-4,9,12,19-20,22H,1-2,5-8,10-11,13-18H2,(H,25,28)
• InChIKey: XEQOSKOABJBWML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.363328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.8021955
• LogD (pH = 7.4): -1.4740437
• Log P: 2.1207144
• 摩尔折射率: 113.4635 cm^3
• 极化性: 44.65909 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: 2.29
• LOG S: -3.22
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6