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

• ChemBase编号: 840728
• 分子式: C21H21ClFN3O2
• 平均质量: 401.8617432
• 单一同位素质量: 401.13063283
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(C(=O)c2c(ccc(c2)Cl)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F)Cl
• InChI: InChI=1S/C21H21ClFN3O2/c1-28-19-7-4-14(22)9-16(19)21(27)13-3-2-8-26(11-13)12-20-24-17-6-5-15(23)10-18(17)25-20/h4-7,9-10,13H,2-3,8,11-12H2,1H3,(H,24,25)
• InChIKey: DNZKJFOHQUOMOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0087836
• LogD (pH = 7.4): 3.8149118
• Log P: 3.8463998
• 摩尔折射率: 106.3676 cm^3
• 极化性: 42.013824 Å^3
• 极化表面积: 58.22 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: 1
• Log P: 4.75
• LOG S: -4.56
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4