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

• ChemBase编号: 655951
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2cc(c(cc2)F)C)CCC1
• Canonical SMILES: O=C(c1ccc(c(c1)C)F)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C22H23FN4O/c1-16-13-18(4-5-20(16)23)22(28)27-11-2-3-19(15-27)21-25-10-12-26(21)14-17-6-8-24-9-7-17/h4-10,12-13,19H,2-3,11,14-15H2,1H3
• InChIKey: VDIQHUYWLRIIAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(4-fluoro-3-methylbenzoyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(4-fluoro-3-methylbenzoyl)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): 2.1723855
• LogD (pH = 7.4): 3.056362
• Log P: 3.0880427
• 摩尔折射率: 106.5775 cm^3
• 极化性: 39.92647 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: 1.59
• LOG S: -2.02
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4