1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione

• ChemBase编号: 642883
• 分子式: C23H22F3N3O3
• 平均质量: 445.4342896
• 单一同位素质量: 445.16132624
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(=O)c3ccccc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)C(=O)c1ccccc1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C23H22F3N3O3/c1-32-14-20-27-18-13-16(23(24,25)26)7-8-19(18)29(20)17-9-11-28(12-10-17)22(31)21(30)15-5-3-2-4-6-15/h2-8,13,17H,9-12,14H2,1H3
• InChIKey: SIMMAFONPHOYQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• IUPAC传统名: 1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-phenylethane-1,2-dione
• 别名: 2-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}-2-oxo-1-phenylethanone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2481136
• LogD (pH = 7.4): 3.2771218
• Log P: 3.2775054
• 摩尔折射率: 112.0673 cm^3
• 极化性: 43.041023 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 2.59
• LOG S: -5.37
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4