4-{[(3S,4R)-3-hydroxy-4-(3-methylthiophen-2-yl)piperidin-1-yl]methyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 586952
• 分子式: C18H24N2O3S2
• 平均质量: 380.52476
• 单一同位素质量: 380.12283464
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@H]([C@H](c3c(ccs3)C)CC2)O)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)c1sccc1C
• InChI: InChI=1S/C18H24N2O3S2/c1-13-8-10-24-18(13)16-7-9-20(12-17(16)21)11-14-3-5-15(6-4-14)25(22,23)19-2/h3-6,8,10,16-17,19,21H,7,9,11-12H2,1-2H3/t16-,17-/m1/s1
• InChIKey: NEFXIRWICUFCGT-IAGOWNOFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.176652
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.33729398
• LogD (pH = 7.4): 2.0183527
• Log P: 2.4448915
• 摩尔折射率: 101.7117 cm^3
• 极化性: 39.844276 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.97
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4