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

• ChemBase编号: 567553
• 分子式: C26H26FN5O3
• 平均质量: 475.5147432
• 单一同位素质量: 475.20196794
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cn3nc(cc3C)C)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)Cn1nc(cc1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H26FN5O3/c1-16-11-17(2)31(29-16)14-25(33)30-9-7-20(8-10-30)32-22-5-4-19(27)13-21(22)28-26(32)18-3-6-23-24(12-18)35-15-34-23/h3-6,11-13,20H,7-10,14-15H2,1-2H3
• InChIKey: YZNCSYCXQHRJOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3,5-dimethylpyrazol-1-yl)ethanone
• 别名: 2-(1,3-benzodioxol-5-yl)-1-{1-[(3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4-piperidinyl}-5-fluoro-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8477583
• LogD (pH = 7.4): 2.959319
• Log P: 2.9609525
• 摩尔折射率: 148.8159 cm^3
• 极化性: 50.323143 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.48
• LOG S: -5.05
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4