2-(4-fluoro-3-methylphenyl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 777658
• 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)Cc2cc(c(cc2)F)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)Cc1ccc(c(c1)C)F
• InChI: InChI=1S/C20H26FN3O/c1-14(2)24-10-8-22-20(24)17-5-4-9-23(13-17)19(25)12-16-6-7-18(21)15(3)11-16/h6-8,10-11,14,17H,4-5,9,12-13H2,1-3H3
• InChIKey: QERLDWIXMPQVEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-3-methylphenyl)-1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluoro-3-methylphenyl)-1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-[(4-fluoro-3-methylphenyl)acetyl]-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): 2.6797085
• LogD (pH = 7.4): 3.3073797
• Log P: 3.3347902
• 摩尔折射率: 97.3406 cm^3
• 极化性: 36.96896 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -4.28
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4