1-cycloheptyl-N-(3-hydroxy-2,2-dimethylpropyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 443031
• 分子式: C18H32N2O3
• 平均质量: 324.45828
• 单一同位素质量: 324.24129289
• SMILES: N1(CC(C(=O)NCC(CO)(C)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: OCC(CNC(=O)C1CCC(=O)N(C1)C1CCCCCC1)(C)C
• InChI: InChI=1S/C18H32N2O3/c1-18(2,13-21)12-19-17(23)14-9-10-16(22)20(11-14)15-7-5-3-4-6-8-15/h14-15,21H,3-13H2,1-2H3,(H,19,23)
• InChIKey: WKYFZFMVFDEMLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-(3-hydroxy-2,2-dimethylpropyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-(3-hydroxy-2,2-dimethylpropyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-(3-hydroxy-2,2-dimethylpropyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.033102
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4693923
• LogD (pH = 7.4): 1.4693929
• Log P: 1.4693929
• 摩尔折射率: 90.0926 cm^3
• 极化性: 35.471302 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.83
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5