1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 664322
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: N1(C(=O)C2CCCCC2)CCC(N2CC(C(=O)NCc3cnccc3)CCC2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CCCCC1)NCc1cccnc1
• InChI: InChI=1S/C24H36N4O2/c29-23(26-17-19-6-4-12-25-16-19)21-9-5-13-28(18-21)22-10-14-27(15-11-22)24(30)20-7-2-1-3-8-20/h4,6,12,16,20-22H,1-3,5,7-11,13-15,17-18H2,(H,26,29)
• InChIKey: MFSDTUGOBSDSBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
• 别名: 1'-(cyclohexylcarbonyl)-N-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• 摩尔折射率: 118.3151 cm^3
• 极化性: 46.172935 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
• Acid pKa: 15.303408
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7403237
• LogD (pH = 7.4): -0.39075306
• Log P: 1.7099243

Provided by Chembridge

• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.57