N-cyclooctyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide

• ChemBase编号: 381541
• 分子式: C23H39N3O2
• 平均质量: 389.57466
• 单一同位素质量: 389.3042275
• SMILES: C(=O)(N1CCC(N2CC(C(=O)NC3CCCCCCC3)CCC2)CC1)C1CC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)C(=O)C1CC1)NC1CCCCCCC1
• InChI: InChI=1S/C23H39N3O2/c27-22(24-20-8-4-2-1-3-5-9-20)19-7-6-14-26(17-19)21-12-15-25(16-13-21)23(28)18-10-11-18/h18-21H,1-17H2,(H,24,27)
• InChIKey: BPTGDSGZWWSPJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• IUPAC传统名: N-cyclooctyl-1-(1-cyclopropanecarbonylpiperidin-4-yl)piperidine-3-carboxamide
• 别名: N-cyclooctyl-1'-(cyclopropylcarbonyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.831021
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8131008
• LogD (pH = 7.4): 0.5127276
• Log P: 2.5578256
• 摩尔折射率: 112.2726 cm^3
• 极化性: 44.117905 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.71
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4