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

• ChemBase编号: 682607
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(nc2c(n1C)cccc2)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1nc2c(n1C)cccc2)F
• InChI: InChI=1S/C22H24FN3O2/c1-25-19-8-4-3-7-18(19)24-21(25)14-26-11-5-6-15(13-26)22(27)17-12-16(23)9-10-20(17)28-2/h3-4,7-10,12,15H,5-6,11,13-14H2,1-2H3
• InChIKey: GPWQMLHPZKNNRI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.761986
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3354497
• LogD (pH = 7.4): 3.4019172
• Log P: 3.466031
• 摩尔折射率: 106.4595 cm^3
• 极化性: 41.90482 Å^3
• 极化表面积: 47.36 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: 5
• 质子供体: 0
• Log P: 3.98
• LOG S: -3.65
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4