1-(1-cycloheptyl-6-oxopiperidine-3-carbonyl)piperidine-4-carboxamide

• ChemBase编号: 703121
• 分子式: C19H31N3O3
• 平均质量: 349.46774
• 单一同位素质量: 349.23654187
• SMILES: N1(CC(C(=O)N2CCC(C(=O)N)CC2)CCC1=O)C1CCCCCC1
• Canonical SMILES: NC(=O)C1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCCCC1
• InChI: InChI=1S/C19H31N3O3/c20-18(24)14-9-11-21(12-10-14)19(25)15-7-8-17(23)22(13-15)16-5-3-1-2-4-6-16/h14-16H,1-13H2,(H2,20,24)
• InChIKey: BCLCVZGIKZMWQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptyl-6-oxopiperidine-3-carbonyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-cycloheptyl-6-oxopiperidine-3-carbonyl)piperidine-4-carboxamide
• 别名: 1-[(1-cycloheptyl-6-oxo-3-piperidinyl)carbonyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.218563
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.61770326
• LogD (pH = 7.4): 0.61770415
• Log P: 0.61770415
• 摩尔折射率: 95.2764 cm^3
• 极化性: 37.189915 Å^3
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.89
• 极化表面积: 83.71 Å^2
• 可自由旋转的化学键: 3