3-[(cyclobutylamino)methyl]-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 769688
• 分子式: C15H28N2O2
• 平均质量: 268.39502
• 单一同位素质量: 268.21507815
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(CNC1CCC1)O
• Canonical SMILES: CC(CN1CCCC(C1=O)(O)CNC1CCC1)(C)C
• InChI: InChI=1S/C15H28N2O2/c1-14(2,3)11-17-9-5-8-15(19,13(17)18)10-16-12-6-4-7-12/h12,16,19H,4-11H2,1-3H3
• InChIKey: FSEHGXFNIAPKFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456384
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.674268
• LogD (pH = 7.4): -0.42387402
• Log P: 1.4615612
• 摩尔折射率: 75.8914 cm^3
• 极化性: 30.253265 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 2.36
• LOG S: -1.86
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5