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

• ChemBase编号: 331453
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: C1(=O)N(CC2CCCCC2)CCCC1(O)CNCC(C)(C)C
• Canonical SMILES: O=C1N(CCCC1(O)CNCC(C)(C)C)CC1CCCCC1
• InChI: InChI=1S/C18H34N2O2/c1-17(2,3)13-19-14-18(22)10-7-11-20(16(18)21)12-15-8-5-4-6-9-15/h15,19,22H,4-14H2,1-3H3
• InChIKey: KPQOWCWKRGFZEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.53417104
• Log P: 2.6657114
• 摩尔折射率: 89.8242 cm^3
• 极化性: 35.77776 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.461361
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5153066

Provided by Chembridge

• Log P: 3.92
• LOG S: -3.67
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2