4-({2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 659576
• 分子式: C22H23FN4O2
• 平均质量: 394.4420232
• 单一同位素质量: 394.18050422
• SMILES: C(=O)(c1c(F)cccc1OC)N1CCC(c2n(ccn2)Cc2ccncc2)CC1
• Canonical SMILES: COc1cccc(c1C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1)F
• InChI: InChI=1S/C22H23FN4O2/c1-29-19-4-2-3-18(23)20(19)22(28)26-12-7-17(8-13-26)21-25-11-14-27(21)15-16-5-9-24-10-6-16/h2-6,9-11,14,17H,7-8,12-13,15H2,1H3
• InChIKey: LLSGJUUJFQEKIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-({2-[1-(2-fluoro-6-methoxybenzoyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.331364
• LogD (pH = 7.4): 2.2277553
• Log P: 2.2610426
• 摩尔折射率: 108.1535 cm^3
• 极化性: 40.701458 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 0.82
• LOG S: -1.48
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5