1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 586193
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1)C1=CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1=CCCC1)NCc1ccccn1
• InChI: InChI=1S/C23H32N4O2/c28-22(25-17-20-7-3-4-12-24-20)18-8-13-26(14-9-18)21-10-15-27(16-11-21)23(29)19-5-1-2-6-19/h3-5,7,12,18,21H,1-2,6,8-11,13-17H2,(H,25,28)
• InChIKey: LWVIUWUNPLXTAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(1-cyclopenten-1-ylcarbonyl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.433883
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2968569
• LogD (pH = 7.4): -0.8411217
• Log P: 1.0413078
• 摩尔折射率: 114.2218 cm^3
• 极化性: 44.09083 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.2
• LOG S: -4.0
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5