(3S,4S)-4-(4-fluorophenyl)-1-[3-(1H-imidazol-2-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 725473
• 分子式: C21H20FN3O2
• 平均质量: 365.4008032
• 单一同位素质量: 365.15395512
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)C(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H20FN3O2/c22-17-6-4-14(5-7-17)18-8-11-25(13-19(18)26)21(27)16-3-1-2-15(12-16)20-23-9-10-24-20/h1-7,9-10,12,18-19,26H,8,11,13H2,(H,23,24)/t18-,19+/m0/s1
• InChIKey: NOUZLSBHORHSLP-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.617997
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9301693
• LogD (pH = 7.4): 2.5659766
• Log P: 2.5944798
• 摩尔折射率: 111.2727 cm^3
• 极化性: 38.58539 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.96
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3