(3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase编号: 790926
• 分子式: C18H29NO3S
• 平均质量: 339.49276
• 单一同位素质量: 339.18681479
• SMILES: S(=O)(=O)(c1ccc(CN2C[C@@H]([C@@](CC2)(O)C)CC(C)C)cc1)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H29NO3S/c1-14(2)11-16-13-19(10-9-18(16,3)20)12-15-5-7-17(8-6-15)23(4,21)22/h5-8,14,16,20H,9-13H2,1-4H3/t16-,18+/m0/s1
• InChIKey: ZVHSTJKPOCWHBT-FUHWJXTLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-1-[(4-methanesulfonylphenyl)methyl]-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-isobutyl-4-methyl-1-[4-(methylsulfonyl)benzyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.70882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56947476
• LogD (pH = 7.4): 1.8830655
• Log P: 2.0090673
• 摩尔折射率: 95.1338 cm^3
• 极化性: 37.97346 Å^3
• 极化表面积: 57.61 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: 1
• Log P: 1.63
• LOG S: -2.06
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 5