3-({2-[1-(5-fluoro-2-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 602037
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)c2c(ccc(c2)F)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C22H23FN4O/c1-16-6-7-19(23)12-20(16)22(28)27-10-3-5-18(15-27)21-25-9-11-26(21)14-17-4-2-8-24-13-17/h2,4,6-9,11-13,18H,3,5,10,14-15H2,1H3
• InChIKey: HHZDBFHHHJLBGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(5-fluoro-2-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(5-fluoro-2-methylbenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-({2-[1-(5-fluoro-2-methylbenzoyl)-3-piperidinyl]-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): 2.2732227
• LogD (pH = 7.4): 3.0588126
• Log P: 3.0880427
• 摩尔折射率: 106.5775 cm^3
• 极化性: 39.927944 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: 1.62
• LOG S: -2.04
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4