3-[(tert-butylamino)methyl]-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 632348
• 分子式: C18H34N2O2
• 平均质量: 310.47476
• 单一同位素质量: 310.26202834
• SMILES: C1(=O)C(CNC(C)(C)C)(O)CCCN1CCC1CCCCC1
• Canonical SMILES: CC(NCC1(O)CCCN(C1=O)CCC1CCCCC1)(C)C
• InChI: InChI=1S/C18H34N2O2/c1-17(2,3)19-14-18(22)11-7-12-20(16(18)21)13-10-15-8-5-4-6-9-15/h15,19,22H,4-14H2,1-3H3
• InChIKey: SIBLOTXYVQROIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(tert-butylamino)methyl]-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-[(tert-butylamino)methyl]-1-(2-cyclohexylethyl)-3-hydroxypiperidin-2-one
• 别名: 3-[(tert-butylamino)methyl]-1-(2-cyclohexylethyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.458819
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.70486313
• LogD (pH = 7.4): 0.4110637
• Log P: 2.4639819
• 摩尔折射率: 90.1655 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.83
• LOG S: -3.4
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6