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

• ChemBase编号: 435029
• 分子式: C14H26N2O3
• 平均质量: 270.36784
• 单一同位素质量: 270.1943427
• SMILES: C1(=O)C(CNC2CCCC2)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1CCCC1
• InChI: InChI=1S/C14H26N2O3/c1-19-10-9-16-8-4-7-14(18,13(16)17)11-15-12-5-2-3-6-12/h12,15,18H,2-11H2,1H3
• InChIKey: MLICMYNMNVXODG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461457
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.950044
• LogD (pH = 7.4): -1.9375768
• Log P: 0.23685038
• 摩尔折射率: 73.3936 cm^3
• 极化性: 29.121098 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: 1.25
• LOG S: -1.28
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5