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

• ChemBase编号: 681886
• 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)C)F)CC1)Cc1cnccc1
• Canonical SMILES: O=C(c1ccc(c(c1)F)C)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C22H23FN4O/c1-16-4-5-19(13-20(16)23)22(28)26-10-6-18(7-11-26)21-25-9-12-27(21)15-17-3-2-8-24-14-17/h2-5,8-9,12-14,18H,6-7,10-11,15H2,1H3
• InChIKey: KYXVIHOEUGLMEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.58
• LOG S: -2.01

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1033714
• LogD (pH = 7.4): 2.901302
• Log P: 2.932135
• 摩尔折射率: 106.7315 cm^3
• 极化性: 39.928753 Å^3
• 极化表面积: 51.02 Å^2