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

• ChemBase编号: 770034
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)Cc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C22H23FN4O/c23-19-8-6-17(7-9-19)14-21(28)26-12-3-4-18(15-26)22-25-11-13-27(22)16-20-5-1-2-10-24-20/h1-2,5-11,13,18H,3-4,12,14-16H2
• InChIKey: SDGBSSVWRCGYQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-1-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(4-fluorophenyl)-1-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 2-[(2-{1-[(4-fluorophenyl)acetyl]piperidin-3-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): 1.8960998
• LogD (pH = 7.4): 2.6089213
• Log P: 2.6362586
• 摩尔折射率: 105.0655 cm^3
• 极化性: 40.21707 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: 1.97
• LOG S: -2.34
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5