4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 752507
• 分子式: C20H26FN3O
• 平均质量: 343.4383432
• 单一同位素质量: 343.20599069
• SMILES: c1(C2CN(CCCC(=O)c3ccc(cc3)F)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C20H26FN3O/c1-2-24-14-11-22-20(24)17-5-3-12-23(15-17)13-4-6-19(25)16-7-9-18(21)10-8-16/h7-11,14,17H,2-6,12-13,15H2,1H3
• InChIKey: QLFBVALRFONFPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 4-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
• 别名: 4-[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]-1-(4-fluorophenyl)-1-butanone

理论计算性质

JChem

• Acid pKa: 16.396248
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.031709928
• LogD (pH = 7.4): 2.1047726
• Log P: 3.1014562
• 摩尔折射率: 98.2436 cm^3
• 极化性: 37.335125 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.66
• LOG S: -2.97
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7