(3S,4R)-3-benzyl-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-methylpiperidin-4-ol

• ChemBase编号: 559364
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1([nH]c(nc1C)CC)CN1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: CCc1nc(c([nH]1)CN1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O)C
• InChI: InChI=1S/C20H29N3O/c1-4-19-21-15(2)18(22-19)14-23-11-10-20(3,24)17(13-23)12-16-8-6-5-7-9-16/h5-9,17,24H,4,10-14H2,1-3H3,(H,21,22)/t17-,20+/m0/s1
• InChIKey: BSQAEISDMSDFEP-FXAWDEMLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-benzyl-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-methylpiperidin-4-ol
• IUPAC传统名: (3S,4R)-3-benzyl-1-[(2-ethyl-5-methyl-3H-imidazol-4-yl)methyl]-4-methylpiperidin-4-ol
• 别名: (3S*,4R*)-3-benzyl-1-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.264092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0653561
• LogD (pH = 7.4): 1.1252625
• Log P: 2.327477
• 摩尔折射率: 98.567 cm^3
• 极化性: 38.190018 Å^3
• 极化表面积: 52.15 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: 2
• Log P: 1.93
• LOG S: -2.23
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 5