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

• ChemBase编号: 347004
• 分子式: C23H24F3N3O3
• 平均质量: 447.4501696
• 单一同位素质量: 447.1769763
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc(c(cc3)OC)OC)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: COc1ccc(cc1OC)C(=O)N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C23H24F3N3O3/c1-14-27-18-13-16(23(24,25)26)5-6-19(18)29(14)17-8-10-28(11-9-17)22(30)15-4-7-20(31-2)21(12-15)32-3/h4-7,12-13,17H,8-11H2,1-3H3
• InChIKey: XWHBZURBHPPWPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2-methyl-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-[1-(3,4-dimethoxybenzoyl)-4-piperidinyl]-2-methyl-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7499526
• LogD (pH = 7.4): 3.2626595
• Log P: 3.2766256
• 摩尔折射率: 113.5988 cm^3
• 极化性: 43.36327 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.15
• LOG S: -6.17
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 2