1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one

• ChemBase编号: 793146
• 分子式: C20H26FN3O2
• 平均质量: 359.4377432
• 单一同位素质量: 359.20090531
• SMILES: n1(c(ncc1)C(C)C)C(C(=O)N1CCC(CC1)(c1ccc(cc1)F)O)C
• Canonical SMILES: Fc1ccc(cc1)C1(O)CCN(CC1)C(=O)C(n1ccnc1C(C)C)C
• InChI: InChI=1S/C20H26FN3O2/c1-14(2)18-22-10-13-24(18)15(3)19(25)23-11-8-20(26,9-12-23)16-4-6-17(21)7-5-16/h4-7,10,13-15,26H,8-9,11-12H2,1-3H3
• InChIKey: PHFLXACHCGWAQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-[2-(propan-2-yl)-1H-imidazol-1-yl]propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]-2-(2-isopropylimidazol-1-yl)propan-1-one
• 别名: 4-(4-fluorophenyl)-1-[2-(2-isopropyl-1H-imidazol-1-yl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.9666605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2905128
• LogD (pH = 7.4): 2.1085887
• Log P: 2.2411993
• 摩尔折射率: 98.1886 cm^3
• 极化性: 37.681767 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.59
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4