(3S,4S)-4-(4-fluorophenyl)-1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-3-ol

• ChemBase编号: 678560
• 分子式: C16H18FN3O2
• 平均质量: 303.3314232
• 单一同位素质量: 303.13830505
• SMILES: c1(C(=O)N2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)n(ccn1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1nccn1C
• InChI: InChI=1S/C16H18FN3O2/c1-19-9-7-18-15(19)16(22)20-8-6-13(14(21)10-20)11-2-4-12(17)5-3-11/h2-5,7,9,13-14,21H,6,8,10H2,1H3/t13-,14+/m0/s1
• InChIKey: ZGWWCABTRGWCSJ-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-(1-methyl-1H-imidazole-2-carbonyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazole-2-carbonyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[(1-methyl-1H-imidazol-2-yl)carbonyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.472225
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1692926
• LogD (pH = 7.4): 1.1709098
• Log P: 1.1709304
• 摩尔折射率: 80.545 cm^3
• 极化性: 30.152859 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.96
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 2