(3S,4R)-1-(4-butylbenzoyl)-4-methylpiperidine-3,4-diol

• ChemBase编号: 824927
• 分子式: C17H25NO3
• 平均质量: 291.3853
• 单一同位素质量: 291.18344367
• SMILES: N1(C(=O)c2ccc(cc2)CCCC)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: CCCCc1ccc(cc1)C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H25NO3/c1-3-4-5-13-6-8-14(9-7-13)16(20)18-11-10-17(2,21)15(19)12-18/h6-9,15,19,21H,3-5,10-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: URKMFSYADWTEND-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(4-butylbenzoyl)-4-methylpiperidine-3,4-diol
• IUPAC传统名: (3S,4R)-1-(4-butylbenzoyl)-4-methylpiperidine-3,4-diol
• 别名: (3S*,4R*)-1-(4-butylbenzoyl)-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.46609
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0267072
• LogD (pH = 7.4): 2.026707
• Log P: 2.0267072
• 摩尔折射率: 83.2336 cm^3
• 极化性: 32.008514 Å^3
• 极化表面积: 60.77 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: 3
• 质子供体: 2
• Log P: 1.87
• LOG S: -2.92
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4