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

• ChemBase编号: 490659
• 分子式: C16H30N2O2
• 平均质量: 282.4216
• 单一同位素质量: 282.23072821
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(CNC1CCCC1)O
• Canonical SMILES: CC(CN1CCCC(C1=O)(O)CNC1CCCC1)(C)C
• InChI: InChI=1S/C16H30N2O2/c1-15(2,3)12-18-10-6-9-16(20,14(18)19)11-17-13-7-4-5-8-13/h13,17,20H,4-12H2,1-3H3
• InChIKey: MFYKETKMSCUGIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.461957
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2807643
• LogD (pH = 7.4): -0.26829758
• Log P: 1.90613
• 摩尔折射率: 80.4924 cm^3
• 极化性: 32.094196 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: 2.92
• LOG S: -2.18
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5