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

• ChemBase编号: 445350
• 分子式: C27H30FN5O3
• 平均质量: 491.5572032
• 单一同位素质量: 491.23326807
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCn3nc(cc3)C)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)CCn1ccc(n1)C)ccc(c2)F
• InChI: InChI=1S/C27H30FN5O3/c1-18-8-14-32(30-18)15-11-26(34)31-12-9-21(10-13-31)33-23-6-5-20(28)17-22(23)29-27(33)19-4-7-24(35-2)25(16-19)36-3/h4-8,14,16-17,21H,9-13,15H2,1-3H3
• InChIKey: ACQTXMFSYYOELJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(3,4-dimethoxyphenyl)-5-fluoro-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-(3-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}-3-(3-methylpyrazol-1-yl)propan-1-one
• 别名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-{1-[3-(3-methyl-1H-pyrazol-1-yl)propanoyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9459362
• LogD (pH = 7.4): 3.0581772
• Log P: 3.059828
• 摩尔折射率: 155.5251 cm^3
• 极化性: 52.96949 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.22
• LOG S: -5.5
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 5