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

• ChemBase编号: 777143
• 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)Cc2cc(F)ccc2)CC1)Cc1ccncc1
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H23FN4O/c23-20-3-1-2-18(14-20)15-21(28)26-11-6-19(7-12-26)22-25-10-13-27(22)16-17-4-8-24-9-5-17/h1-5,8-10,13-14,19H,6-7,11-12,15-16H2
• InChIKey: PKBKBYFMOBBVFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-[(2-{1-[(3-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): 1.4692006
• LogD (pH = 7.4): 2.365592
• Log P: 2.3988793
• 摩尔折射率: 105.7417 cm^3
• 极化性: 40.214672 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