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

• ChemBase编号: 317191
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: C1(=O)N(CC(C)(C)C)CCCC1(CNC1CCCCCC1)O
• Canonical SMILES: O=C1N(CCCC1(O)CNC1CCCCCC1)CC(C)(C)C
• InChI: InChI=1S/C18H34N2O2/c1-17(2,3)14-20-12-8-11-18(22,16(20)21)13-19-15-9-6-4-5-7-10-15/h15,19,22H,4-14H2,1-3H3
• InChIKey: YFVDVZUJCQVZRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.4679985
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41065553
• LogD (pH = 7.4): 0.44849613
• Log P: 2.7952673
• 摩尔折射率: 89.6944 cm^3
• 极化性: 35.77776 Å^3
• 极化表面积: 52.57 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 4.03
• LOG S: -2.77
• 极化表面积: 52.57 Å^2