4-({2-[1-(4-fluoro-3-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 823909
• 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)c2cc(c(cc2)F)C)CC1)Cc1ccncc1
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H23FN4O/c1-16-14-19(2-3-20(16)23)22(28)26-11-6-18(7-12-26)21-25-10-13-27(21)15-17-4-8-24-9-5-17/h2-5,8-10,13-14,18H,6-7,11-12,15H2,1H3
• InChIKey: HMSCTJOVVVUSIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(4-fluoro-3-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(4-fluoro-3-methylbenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(4-fluoro-3-methylbenzoyl)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): 2.0024564
• LogD (pH = 7.4): 2.898848
• Log P: 2.932135
• 摩尔折射率: 106.7315 cm^3
• 极化性: 39.926567 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -1.97
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4