1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 821792
• 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)NCc3cnccc3)CC2)CC1)C1=CCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1=CCCC1)NCc1cccnc1
• InChI: InChI=1S/C23H32N4O2/c28-22(25-17-18-4-3-11-24-16-18)19-7-12-26(13-8-19)21-9-14-27(15-10-21)23(29)20-5-1-2-6-20/h3-5,11,16,19,21H,1-2,6-10,12-15,17H2,(H,25,28)
• InChIKey: JNDQJAMPAQTCQE-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-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(cyclopent-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(1-cyclopenten-1-ylcarbonyl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.485263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4328854
• LogD (pH = 7.4): -0.9233761
• Log P: 0.95983595
• 摩尔折射率: 114.744 cm^3
• 极化性: 44.089985 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: -3.71
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5