3-[(cycloheptylamino)methyl]-3-hydroxy-1-(2-phenylethyl)piperidin-2-one

• ChemBase编号: 864702
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: C1(=O)C(CNC2CCCCCC2)(O)CCCN1CCc1ccccc1
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCCC1)CCc1ccccc1
• InChI: InChI=1S/C21H32N2O2/c24-20-21(25,17-22-19-11-6-1-2-7-12-19)14-8-15-23(20)16-13-18-9-4-3-5-10-18/h3-5,9-10,19,22,25H,1-2,6-8,11-17H2
• InChIKey: YYUSQODCOUITKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.468053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.01982523
• LogD (pH = 7.4): 0.8393264
• Log P: 3.1860976
• 摩尔折射率: 100.9197 cm^3
• 极化性: 39.853306 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 4.1
• LOG S: -3.97
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6