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

• ChemBase编号: 605888
• 分子式: C25H26FN5O3
• 平均质量: 463.5040432
• 单一同位素质量: 463.20196794
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cn3nccc3)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(n1C1CCN(CC1)C(=O)Cn1cccn1)ccc(c2)F
• InChI: InChI=1S/C25H26FN5O3/c1-33-22-7-4-17(14-23(22)34-2)25-28-20-15-18(26)5-6-21(20)31(25)19-8-12-29(13-9-19)24(32)16-30-11-3-10-27-30/h3-7,10-11,14-15,19H,8-9,12-13,16H2,1-2H3
• InChIKey: NHMLXTZNFJEPQM-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}-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(3,4-dimethoxyphenyl)-5-fluoro-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(pyrazol-1-yl)ethanone
• 别名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-[1-(1H-pyrazol-1-ylacetyl)-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): 2.5785158
• LogD (pH = 7.4): 2.6898065
• Log P: 2.691445
• 摩尔折射率: 146.2342 cm^3
• 极化性: 49.36895 Å^3
• 极化表面积: 74.41 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: 7
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.4
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4