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

• ChemBase编号: 716036
• 分子式: C13H24N2O3
• 平均质量: 256.34126
• 单一同位素质量: 256.17869264
• SMILES: C1(=O)C(CNC2CCC2)(O)CCCN1CCOC
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CNC1CCC1
• InChI: InChI=1S/C13H24N2O3/c1-18-9-8-15-7-3-6-13(17,12(15)16)10-14-11-4-2-5-11/h11,14,17H,2-10H2,1H3
• InChIKey: FXEWKMMXRZLTNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.455876
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3435473
• LogD (pH = 7.4): -2.0931532
• Log P: -0.20771828
• 摩尔折射率: 68.7926 cm^3
• 极化性: 27.285583 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: 0.69
• LOG S: -0.94
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5