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

• ChemBase编号: 862082
• 分子式: C12H22N2O3
• 平均质量: 242.31468
• 单一同位素质量: 242.16304257
• SMILES: C1(=O)C(CNC2CC2)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1CC1
• InChI: InChI=1S/C12H22N2O3/c1-17-8-7-14-6-2-5-12(16,11(14)15)9-13-10-3-4-10/h10,13,16H,2-9H2,1H3
• InChIKey: WCMXRJIJNSJUSE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.6979017
• LogD (pH = 7.4): -2.2384262
• Log P: -0.65228695
• 摩尔折射率: 64.1916 cm^3
• 极化性: 25.451466 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: 0.14
• LOG S: -0.88
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5