2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-6-fluoro-1H-1,3-benzodiazole

• ChemBase编号: 554818
• 分子式: C20H18F3N3O
• 平均质量: 373.3716296
• 单一同位素质量: 373.14019687
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)Cc1[nH]c2c(n1)ccc(c2)F)F
• InChI: InChI=1S/C20H18F3N3O/c21-13-3-5-16(23)15(8-13)20(27)12-2-1-7-26(10-12)11-19-24-17-6-4-14(22)9-18(17)25-19/h3-6,8-9,12H,1-2,7,10-11H2,(H,24,25)
• InChIKey: KKIMWDZCQVWYBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-6-fluoro-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[3-(2,5-difluorobenzoyl)piperidin-1-yl]methyl}-5-fluoro-3H-1,3-benzodiazole
• 别名: (2,5-difluorophenyl){1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 11.080263
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0650892
• LogD (pH = 7.4): 3.668138
• Log P: 3.6854303
• 摩尔折射率: 95.5324 cm^3
• 极化性: 36.987976 Å^3
• 极化表面积: 48.99 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: 1
• Log P: 3.71
• LOG S: -4.47
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4