4-{3-[(3S,4R)-3-ethyl-4-hydroxy-4-methylpiperidin-1-yl]-3-oxopropyl}-N-methylbenzene-1-sulfonamide

• ChemBase编号: 783369
• 分子式: C18H28N2O4S
• 平均质量: 368.49092
• 单一同位素质量: 368.17697839
• SMILES: S(=O)(=O)(c1ccc(CCC(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)cc1)NC
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)CCc1ccc(cc1)S(=O)(=O)NC
• InChI: InChI=1S/C18H28N2O4S/c1-4-15-13-20(12-11-18(15,2)22)17(21)10-7-14-5-8-16(9-6-14)25(23,24)19-3/h5-6,8-9,15,19,22H,4,7,10-13H2,1-3H3/t15-,18+/m0/s1
• InChIKey: SHLIUPYNDUCWQD-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.182165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0481994
• LogD (pH = 7.4): 1.0475729
• Log P: 1.0482076
• 摩尔折射率: 98.0167 cm^3
• 极化性: 38.82044 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.75
• LOG S: -3.38
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5