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

• ChemBase编号: 495126
• 分子式: C20H19ClFN3O
• 平均质量: 371.8357632
• 单一同位素质量: 371.12006814
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(C(=O)c2cc(Cl)ccc2)CCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C20H19ClFN3O/c21-15-5-1-3-13(9-15)20(26)14-4-2-8-25(11-14)12-19-23-17-7-6-16(22)10-18(17)24-19/h1,3,5-7,9-10,14H,2,4,8,11-12H2,(H,23,24)
• InChIKey: HIABOZILWHWCQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.939674
• LogD (pH = 7.4): 3.9488506
• Log P: 4.0040708
• 摩尔折射率: 99.9044 cm^3
• 极化性: 39.490547 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: 4.57
• LOG S: -4.6
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4