1-(2-cyclohexylethyl)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 610019
• 分子式: C18H32N2O2
• 平均质量: 308.45888
• 单一同位素质量: 308.24637827
• SMILES: C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CN1CCCC1)CCC1CCCCC1
• InChI: InChI=1S/C18H32N2O2/c21-17-18(22,15-19-11-4-5-12-19)10-6-13-20(17)14-9-16-7-2-1-3-8-16/h16,22H,1-15H2
• InChIKey: XYFNURMDGUEVHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-cyclohexylethyl)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• IUPAC传统名: 1-(2-cyclohexylethyl)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one
• 别名: 1-(2-cyclohexylethyl)-3-hydroxy-3-(1-pyrrolidinylmethyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.452374
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1953214
• LogD (pH = 7.4): 0.06077646
• Log P: 2.1988676
• 摩尔折射率: 89.1956 cm^3
• 极化性: 35.0488 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.67
• LOG S: -2.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5