1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 408080
• 分子式: C24H38N4O
• 平均质量: 398.58472
• 单一同位素质量: 398.30456186
• SMILES: N1(C2CCN(CC2)C(CCC(=C)C)C)CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1ccccn1)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)7-8-20(3)27-16-11-23(12-17-27)28-14-9-21(10-15-28)24(29)26-18-22-6-4-5-13-25-22/h4-6,13,20-21,23H,1,7-12,14-18H2,2-3H3,(H,26,29)
• InChIKey: WPLBDFLWSRYDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(1,4-dimethyl-4-penten-1-yl)-N-(2-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.400447
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.287199
• LogD (pH = 7.4): -0.8749802
• Log P: 2.4195082
• 摩尔折射率: 119.693 cm^3
• 极化性: 46.99968 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.37
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8