3-[(cyclooctylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one

• ChemBase编号: 731053
• 分子式: C17H32N2O3
• 平均质量: 312.44758
• 单一同位素质量: 312.24129289
• SMILES: C1(=O)C(CNC2CCCCCCC2)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1CCCCCCC1
• InChI: InChI=1S/C17H32N2O3/c1-22-13-12-19-11-7-10-17(21,16(19)20)14-18-15-8-5-3-2-4-6-9-15/h15,18,21H,2-14H2,1H3
• InChIKey: FNDMFQWQDVWLKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(cyclooctylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• IUPAC传统名: 3-[(cyclooctylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)piperidin-2-one
• 别名: 3-[(cyclooctylamino)methyl]-3-hydroxy-1-(2-methoxyethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.4675045
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6353663
• LogD (pH = 7.4): -0.7762143
• Log P: 1.5705564
• 摩尔折射率: 87.1966 cm^3
• 极化性: 34.634075 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -2.12
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5