4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 555858
• 分子式: C17H28N2O4S
• 平均质量: 356.48022
• 单一同位素质量: 356.17697839
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]([C@@](CC2)(CCOC)O)C)cc1)NC
• Canonical SMILES: COCC[C@]1(O)CCN(C[C@H]1C)Cc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C17H28N2O4S/c1-14-12-19(10-8-17(14,20)9-11-23-3)13-15-4-6-16(7-5-15)24(21,22)18-2/h4-7,14,18,20H,8-13H2,1-3H3/t14-,17-/m1/s1
• InChIKey: FJWSGPIPROBLEA-RHSMWYFYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide
• IUPAC传统名: 4-{[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]methyl}-N-methylbenzenesulfonamide
• 别名: 4-{[(3R*,4R*)-4-hydroxy-4-(2-methoxyethyl)-3-methyl-1-piperidinyl]methyl}-N-methylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.177776
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.8861818
• LogD (pH = 7.4): -0.1377994
• Log P: 0.47848552
• 摩尔折射率: 95.5945 cm^3
• 极化性: 37.978153 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 0.16
• LOG S: -0.93
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 6