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

• ChemBase编号: 597740
• 分子式: C27H28FN5O3
• 平均质量: 489.5413232
• 单一同位素质量: 489.217618
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCn3nc(cc3C)C)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)CCn1nc(cc1C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H28FN5O3/c1-17-13-18(2)32(30-17)12-9-26(34)31-10-7-21(8-11-31)33-23-5-4-20(28)15-22(23)29-27(33)19-3-6-24-25(14-19)36-16-35-24/h3-6,13-15,21H,7-12,16H2,1-2H3
• InChIKey: LSWUXYDHLOPSDI-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}-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-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}-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: 2-(1,3-benzodioxol-5-yl)-1-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-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): 3.0842574
• LogD (pH = 7.4): 3.1963253
• Log P: 3.1979654
• 摩尔折射率: 153.5153 cm^3
• 极化性: 52.162724 Å^3
• 极化表面积: 74.41 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: 7
• 质子供体: 0
• Log P: 3.39
• LOG S: -5.87
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5