3-(3-fluorophenyl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 833443
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CCc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)CCC(=O)N1CCCC(C1)c1nccn1C(C)C
• InChI: InChI=1S/C20H26FN3O/c1-15(2)24-12-10-22-20(24)17-6-4-11-23(14-17)19(25)9-8-16-5-3-7-18(21)13-16/h3,5,7,10,12-13,15,17H,4,6,8-9,11,14H2,1-2H3
• InChIKey: NDHIXYHTUHRJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3-fluorophenyl)-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3-fluorophenyl)propanoyl]-3-(1-isopropyl-1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6108556
• LogD (pH = 7.4): 3.238527
• Log P: 3.2659376
• 摩尔折射率: 96.9004 cm^3
• 极化性: 37.04479 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.07
• LOG S: -4.33
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5