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

• ChemBase编号: 566968
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: C(=O)(N1CCC(N2CCC(C(=O)NCc3ncccc3)CC2)CC1)C1=CCCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C1CCN(CC1)C(=O)C1=CCCCC1)NCc1ccccn1
• InChI: InChI=1S/C24H34N4O2/c29-23(26-18-21-8-4-5-13-25-21)19-9-14-27(15-10-19)22-11-16-28(17-12-22)24(30)20-6-2-1-3-7-20/h4-6,8,13,19,22H,1-3,7,9-12,14-18H2,(H,26,29)
• InChIKey: IJSGUNAPOYBCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(cyclohex-1-ene-1-carbonyl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(1-cyclohexen-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): -1.8522886
• LogD (pH = 7.4): -0.39655304
• Log P: 1.4858766
• 摩尔折射率: 118.8228 cm^3
• 极化性: 45.93242 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: 0.76
• LOG S: -4.42
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5