6-fluoro-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 568343
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(C(=O)c2cc(c(c(c2)C)OC)C)CCC1
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C23H26FN3O2/c1-14-9-17(10-15(2)23(14)29-3)22(28)16-5-4-8-27(12-16)13-21-25-19-7-6-18(24)11-20(19)26-21/h6-7,9-11,16H,4-5,8,12-13H2,1-3H3,(H,25,26)
• InChIKey: HLBOMXBQTPNZRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}-3H-1,3-benzodiazole
• 别名: {1-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}(4-methoxy-3,5-dimethylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 11.080293
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1142576
• LogD (pH = 7.4): 4.200983
• Log P: 4.269198
• 摩尔折射率: 111.6452 cm^3
• 极化性: 43.673283 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: 5.0
• LOG S: -4.86
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4