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

• ChemBase编号: 837521
• 分子式: C25H28F3N3O4
• 平均质量: 491.5027296
• 单一同位素质量: 491.20319105
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc(c(c(c3)OC)OC)OC)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: COc1cc(CC(=O)N2CCC(CC2)n2c(C)nc3c2ccc(c3)C(F)(F)F)cc(c1OC)OC
• InChI: InChI=1S/C25H28F3N3O4/c1-15-29-19-14-17(25(26,27)28)5-6-20(19)31(15)18-7-9-30(10-8-18)23(32)13-16-11-21(33-2)24(35-4)22(12-16)34-3/h5-6,11-12,14,18H,7-10,13H2,1-4H3
• InChIKey: MBBLTTFSVIHUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[2-methyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 2-methyl-5-(trifluoromethyl)-1-{1-[(3,4,5-trimethoxyphenyl)acetyl]-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): 2.5724468
• LogD (pH = 7.4): 3.0851538
• Log P: 3.0991197
• 摩尔折射率: 124.1134 cm^3
• 极化性: 47.94724 Å^3
• 极化表面积: 65.82 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -6.25
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3