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

• ChemBase编号: 546936
• 分子式: C24H28F3N3O3
• 平均质量: 463.4926296
• 单一同位素质量: 463.20827643
• SMILES: c1(nc2c(n1C1CCN(Cc3c(c(c(cc3)OC)OC)OC)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: COc1ccc(c(c1OC)OC)CN1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C24H28F3N3O3/c1-15-28-19-13-17(24(25,26)27)6-7-20(19)30(15)18-9-11-29(12-10-18)14-16-5-8-21(31-2)23(33-4)22(16)32-3/h5-8,13,18H,9-12,14H2,1-4H3
• InChIKey: UPCHUFNNFPNBEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(trifluoromethyl)-1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-methyl-5-(trifluoromethyl)-1-{1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-4-yl}-1,3-benzodiazole
• 别名: 2-methyl-5-(trifluoromethyl)-1-[1-(2,3,4-trimethoxybenzyl)-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): 0.90126413
• LogD (pH = 7.4): 3.056946
• Log P: 3.7623587
• 摩尔折射率: 119.7329 cm^3
• 极化性: 46.288853 Å^3
• 极化表面积: 48.75 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: 3.92
• LOG S: -5.49
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 3