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

• ChemBase编号: 329380
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: n1(c(ncc1)C1CCN(C(=O)Cc2c(F)cccc2)CC1)Cc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cccnc1)Cc1ccccc1F
• InChI: InChI=1S/C22H23FN4O/c23-20-6-2-1-5-19(20)14-21(28)26-11-7-18(8-12-26)22-25-10-13-27(22)16-17-4-3-9-24-15-17/h1-6,9-10,13,15,18H,7-8,11-12,14,16H2
• InChIKey: CXOITDSPOPZTDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5701153
• LogD (pH = 7.4): 2.3680463
• Log P: 2.3988793
• 摩尔折射率: 105.7417 cm^3
• 极化性: 40.216167 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.92
• LOG S: -2.3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5