1-(2-cyclohexylethyl)-3-[(cyclopentylamino)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 681165
• 分子式: C19H34N2O2
• 平均质量: 322.48546
• 单一同位素质量: 322.26202834
• SMILES: C1(=O)C(CNC2CCCC2)(O)CCCN1CCC1CCCCC1
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCC1)CCC1CCCCC1
• InChI: InChI=1S/C19H34N2O2/c22-18-19(23,15-20-17-9-4-5-10-17)12-6-13-21(18)14-11-16-7-2-1-3-8-16/h16-17,20,23H,1-15H2
• InChIKey: XUSOHJPFBLRAIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-[(cyclopentylamino)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-[(cyclopentylamino)methyl]-3-hydroxypiperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-[(cyclopentylamino)methyl]-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.462103
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4221702
• LogD (pH = 7.4): 0.5902965
• Log P: 2.764724
• 摩尔折射率: 92.7731 cm^3
• 极化性: 36.8905 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: 4.07
• LOG S: -3.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6