1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

• ChemBase编号: 761607
• 分子式: C19H24FN3O
• 平均质量: 329.4117632
• 单一同位素质量: 329.19034062
• SMILES: n1(c(ncc1)C)CC(=O)N1CC(CCc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)Cn1ccnc1C
• InChI: InChI=1S/C19H24FN3O/c1-15-21-10-12-22(15)14-19(24)23-11-2-3-17(13-23)5-4-16-6-8-18(20)9-7-16/h6-10,12,17H,2-5,11,13-14H2,1H3
• InChIKey: MPULSVMRJXUTLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl}-2-(2-methylimidazol-1-yl)ethanone
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-[(2-methyl-1H-imidazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.6975605
• LogD (pH = 7.4): 2.4825006
• Log P: 2.7008915
• 摩尔折射率: 92.1774 cm^3
• 极化性: 35.135475 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: 3.04
• LOG S: -4.2
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5