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

• ChemBase编号: 646569
• 分子式: C22H24FN3O3
• 平均质量: 397.4426632
• 单一同位素质量: 397.18016986
• SMILES: n1c([nH]c2c1ccc(c2)F)CN1CC(C(=O)c2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1nc2c([nH]1)cc(cc2)F
• InChI: InChI=1S/C22H24FN3O3/c1-28-19-8-5-14(10-20(19)29-2)22(27)15-4-3-9-26(12-15)13-21-24-17-7-6-16(23)11-18(17)25-21/h5-8,10-11,15H,3-4,9,12-13H2,1-2H3,(H,24,25)
• InChIKey: WLPKSVXPJLRLHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.080288
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0541246
• LogD (pH = 7.4): 3.0337448
• Log P: 3.084684
• 摩尔折射率: 108.026 cm^3
• 极化性: 42.66452 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 3.67
• LOG S: -3.73
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4