(3R,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 529425
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29NO3/c1-14-13-20(11-10-19(14,4)23)17(21)16-7-5-6-15(12-16)8-9-18(2,3)22/h5-7,12,14,22-23H,8-11,13H2,1-4H3/t14-,19+/m1/s1
• InChIKey: XJTZNDWDOTZRSL-KUHUBIRLSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-[3-(3-hydroxy-3-methylbutyl)benzoyl]-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.631991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0122297
• LogD (pH = 7.4): 2.01223
• Log P: 2.01223
• 摩尔折射率: 92.9376 cm^3
• 极化性: 35.68907 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: 1.38
• LOG S: -2.71
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 4