(3S,4R)-1-(3,4-dimethylbenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase编号: 849937
• 分子式: C19H23NO2S
• 平均质量: 329.45642
• 单一同位素质量: 329.14494998
• SMILES: N1(C(=O)c2cc(c(cc2)C)C)C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O=C(c1ccc(c(c1)C)C)N1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C19H23NO2S/c1-12-4-5-15(10-14(12)3)19(22)20-8-6-16(17(21)11-20)18-13(2)7-9-23-18/h4-5,7,9-10,16-17,21H,6,8,11H2,1-3H3/t16-,17-/m1/s1
• InChIKey: MXGDHVCQDAQBOF-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(3,4-dimethylbenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC传统名: (3S,4R)-1-(3,4-dimethylbenzoyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• 别名: (3S*,4R*)-1-(3,4-dimethylbenzoyl)-4-(3-methyl-2-thienyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.361694
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.998623
• LogD (pH = 7.4): 3.9986231
• Log P: 3.9986231
• 摩尔折射率: 95.0686 cm^3
• 极化性: 35.78824 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: 3.34
• LOG S: -4.46
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2