(3R,4R)-1-(2-methoxy-4-methylbenzenesulfonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol

• ChemBase编号: 621307
• 分子式: C17H27NO5S
• 平均质量: 357.46498
• 单一同位素质量: 357.16099397
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1C[C@H]([C@@](CC1)(CCOC)O)C
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)S(=O)(=O)c1ccc(cc1OC)C
• InChI: InChI=1S/C17H27NO5S/c1-13-5-6-16(15(11-13)23-4)24(20,21)18-9-7-17(19,8-10-22-3)14(2)12-18/h5-6,11,14,19H,7-10,12H2,1-4H3/t14-,17-/m1/s1
• InChIKey: GVEXNXGENDHFDH-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-(2-methoxy-4-methylbenzenesulfonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• IUPAC传统名: (3R,4R)-1-(2-methoxy-4-methylbenzenesulfonyl)-4-(2-methoxyethyl)-3-methylpiperidin-4-ol
• 别名: (3R*,4R*)-4-(2-methoxyethyl)-1-[(2-methoxy-4-methylphenyl)sulfonyl]-3-methyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.400685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1165149
• LogD (pH = 7.4): 1.1165149
• Log P: 1.1165149
• 摩尔折射率: 93.4529 cm^3
• 极化性: 37.08288 Å^3
• 极化表面积: 76.07 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.46
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 5