3-{[cyclohexyl(methyl)amino]methyl}-1-(2,2-dimethylpropyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 697848
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(C1CCCCC1)C)O
• Canonical SMILES: CN(C1CCCCC1)CC1(O)CCCN(C1=O)CC(C)(C)C
• InChI: InChI=1S/C18H34N2O2/c1-17(2,3)13-20-12-8-11-18(22,16(20)21)14-19(4)15-9-6-5-7-10-15/h15,22H,5-14H2,1-4H3
• InChIKey: XFEOSRBNHXDURQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.472454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73077357
• LogD (pH = 7.4): 0.13664988
• Log P: 2.7337465
• 摩尔折射率: 90.3881 cm^3
• 极化性: 35.77776 Å^3
• 极化表面积: 43.78 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: 1
• Log P: 3.89
• LOG S: -1.86
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5