(3S,4R)-1-(2,4-dimethylbenzoyl)-3-ethyl-4-methylpiperidin-4-ol

• ChemBase编号: 770585
• 分子式: C17H25NO2
• 平均质量: 275.3859
• 单一同位素质量: 275.18852905
• SMILES: N1(C(=O)c2c(cc(cc2)C)C)C[C@@H]([C@@](CC1)(O)C)CC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C17H25NO2/c1-5-14-11-18(9-8-17(14,4)20)16(19)15-7-6-12(2)10-13(15)3/h6-7,10,14,20H,5,8-9,11H2,1-4H3/t14-,17+/m0/s1
• InChIKey: GMZVNVMPOICXJV-WMLDXEAASA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(2,4-dimethylbenzoyl)-3-ethyl-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-1-(2,4-dimethylbenzoyl)-3-ethyl-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-1-(2,4-dimethylbenzoyl)-3-ethyl-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708084
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8206093
• LogD (pH = 7.4): 2.8206096
• Log P: 2.8206096
• 摩尔折射率: 82.3921 cm^3
• 极化性: 31.311049 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.32
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2