3-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]propan-1-one

• ChemBase编号: 825974
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: N1(C(=O)CCn2c(ncc2)CC)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: CCc1nccn1CCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-2-18-21-9-12-22(18)11-8-19(25)23-10-7-16(17(24)13-23)14-3-5-15(20)6-4-14/h3-6,9,12,16-17,24H,2,7-8,10-11,13H2,1H3/t16-,17+/m0/s1
• InChIKey: LRWIFFIGSGNIIM-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]propan-1-one
• 别名: (3S*,4S*)-1-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4-(4-fluorophenyl)piperidin-3-ol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.4
• 极化表面积: 58.36 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.472988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.68044424
• LogD (pH = 7.4): 1.4774592
• Log P: 1.6743993
• 摩尔折射率: 93.6632 cm^3
• 极化性: 35.85157 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5