1-ethyl-2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 365760
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C23H26FN3O2/c1-3-27-20-9-5-4-8-19(20)25-22(27)15-26-12-6-7-17(14-26)23(28)16-10-11-21(29-2)18(24)13-16/h4-5,8-11,13,17H,3,6-7,12,14-15H2,1-2H3
• InChIKey: FKVVGTZUFJMIJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-ethyl-2-{[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]methyl}-1,3-benzodiazole
• 别名: {1-[(1-ethyl-1H-benzimidazol-2-yl)methyl]-3-piperidinyl}(3-fluoro-4-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.453026
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4239209
• LogD (pH = 7.4): 3.7065744
• Log P: 3.822839
• 摩尔折射率: 111.2081 cm^3
• 极化性: 43.74479 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.31
• LOG S: -3.96
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4