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

• ChemBase编号: 559143
• 分子式: C26H28FN5O2
• 平均质量: 461.5312232
• 单一同位素质量: 461.22270338
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cn3nc(cc3)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)Cn1ccc(n1)C)ccc(c2)F
• InChI: InChI=1S/C26H28FN5O2/c1-18-9-14-31(29-18)17-26(33)30-12-10-21(11-13-30)32-23-8-7-20(27)16-22(23)28-25(32)15-19-5-3-4-6-24(19)34-2/h3-9,14,16,21H,10-13,15,17H2,1-2H3
• InChIKey: MDNLADWWGAUBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-(3-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)-2-(3-methylpyrazol-1-yl)ethanone
• 别名: 5-fluoro-2-(2-methoxybenzyl)-1-{1-[(3-methyl-1H-pyrazol-1-yl)acetyl]-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): 2.54843
• LogD (pH = 7.4): 2.90563
• Log P: 2.9131207
• 摩尔折射率: 138.4235 cm^3
• 极化性: 49.70046 Å^3
• 极化表面积: 65.18 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: 3.47
• LOG S: -5.9
• 极化表面积: 65.18 Å^2
• 可自由旋转的化学键: 5