(3R,4S)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-3,4-dimethylpiperidin-4-ol

• ChemBase编号: 608410
• 分子式: C23H29NO3
• 平均质量: 367.48126
• 单一同位素质量: 367.21474379
• SMILES: N1(C(=O)c2c(CCc3cc(OC)ccc3)cccc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: COc1cccc(c1)CCc1ccccc1C(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C23H29NO3/c1-17-16-24(14-13-23(17,2)26)22(25)21-10-5-4-8-19(21)12-11-18-7-6-9-20(15-18)27-3/h4-10,15,17,26H,11-14,16H2,1-3H3/t17-,23+/m1/s1
• InChIKey: IOEMJHXJBUBVID-HXOBKFHXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-3,4-dimethylpiperidin-4-ol
• IUPAC传统名: (3R,4S)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-3,4-dimethylpiperidin-4-ol
• 别名: (3R*,4S*)-1-{2-[2-(3-methoxyphenyl)ethyl]benzoyl}-3,4-dimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.716353
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7278893
• LogD (pH = 7.4): 3.7278895
• Log P: 3.7278895
• 摩尔折射率: 108.5101 cm^3
• 极化性: 41.583496 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.8
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5