(3S,4R)-1-(2-methoxy-4-methylbenzenesulfonyl)-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 367953
• 分子式: C18H29NO4S
• 平均质量: 355.49216
• 单一同位素质量: 355.18172941
• SMILES: S(=O)(=O)(c1c(cc(cc1)C)OC)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: COc1cc(C)ccc1S(=O)(=O)N1CC[C@@]([C@H](C1)CC(C)C)(C)O
• InChI: InChI=1S/C18H29NO4S/c1-13(2)10-15-12-19(9-8-18(15,4)20)24(21,22)17-7-6-14(3)11-16(17)23-5/h6-7,11,13,15,20H,8-10,12H2,1-5H3/t15-,18+/m0/s1
• InChIKey: VQKHKZXNDPCNPG-MAUKXSAKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.70389
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.636495
• LogD (pH = 7.4): 2.636495
• Log P: 2.636495
• 摩尔折射率: 96.0432 cm^3
• 极化性: 38.202194 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 3.89
• LOG S: -5.11
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 4