5-fluoro-2-[(2-methoxyphenyl)methyl]-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 595626
• 分子式: C25H28FN5O
• 平均质量: 433.5211232
• 单一同位素质量: 433.22778876
• SMILES: c1(nc2c(n1C1CCN(Cc3cn(nc3)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)Cc1cnn(c1)C)ccc(c2)F
• InChI: InChI=1S/C25H28FN5O/c1-29-16-18(15-27-29)17-30-11-9-21(10-12-30)31-23-8-7-20(26)14-22(23)28-25(31)13-19-5-3-4-6-24(19)32-2/h3-8,14-16,21H,9-13,17H2,1-2H3
• InChIKey: OJLBQONYMIJJHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-2-[(2-methoxyphenyl)methyl]-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 5-fluoro-2-[(2-methoxyphenyl)methyl]-1-{1-[(1-methylpyrazol-4-yl)methyl]piperidin-4-yl}-1,3-benzodiazole
• 别名: 5-fluoro-2-(2-methoxybenzyl)-1-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.63552576
• LogD (pH = 7.4): 2.658801
• Log P: 3.6047547
• 摩尔折射率: 134.6745 cm^3
• 极化性: 48.09261 Å^3
• 极化表面积: 48.11 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: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.18
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5