1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 855236
• 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)NCc2cnccc2)CC1
• Canonical SMILES: CC(=C)CCC(N1CCC(CC1)N1CCC(CC1)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C24H38N4O/c1-19(2)6-7-20(3)27-15-10-23(11-16-27)28-13-8-22(9-14-28)24(29)26-18-21-5-4-12-25-17-21/h4-5,12,17,20,22-23H,1,6-11,13-16,18H2,2-3H3,(H,26,29)
• InChIKey: RIQFAJAAVDRRQX-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-3-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-[1-(5-methylhex-5-en-2-yl)piperidin-4-yl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
• 别名: 1'-(1,4-dimethyl-4-penten-1-yl)-N-(3-pyridinylmethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.45184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.4232275
• LogD (pH = 7.4): -0.957235
• Log P: 2.3380363
• 摩尔折射率: 120.2152 cm^3
• 极化性: 46.998814 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: -3.08
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 8