(3S,4R)-3-benzyl-4-methyl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-ol

• ChemBase编号: 777753
• 分子式: C21H31NO2
• 平均质量: 329.47634
• 单一同位素质量: 329.23547924
• SMILES: C1(C(C1C(=O)N1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C21H31NO2/c1-19(2)17(20(19,3)4)18(23)22-12-11-21(5,24)16(14-22)13-15-9-7-6-8-10-15/h6-10,16-17,24H,11-14H2,1-5H3/t16-,21+/m0/s1
• InChIKey: XQSXFBVSSHXNAO-HRAATJIYSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-4-methyl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-4-methyl-1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-4-methyl-1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.696482
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0273206
• LogD (pH = 7.4): 3.027325
• Log P: 3.027325
• 摩尔折射率: 97.1808 cm^3
• 极化性: 38.328415 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.26
• LOG S: -5.24
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3