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

• ChemBase编号: 682819
• 分子式: C24H26F3N3O4
• 平均质量: 477.4761496
• 单一同位素质量: 477.18754099
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc(c(cc3)OC)OC)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(c(c1)OC)OC)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O4/c1-32-14-22-28-18-13-16(24(25,26)27)5-6-19(18)30(22)17-8-10-29(11-9-17)23(31)15-4-7-20(33-2)21(12-15)34-3/h4-7,12-13,17H,8-11,14H2,1-3H3
• InChIKey: HKXIZWCSQPIUDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0731122
• LogD (pH = 7.4): 3.1021204
• Log P: 3.102504
• 摩尔折射率: 120.0522 cm^3
• 极化性: 46.00246 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: 2.66
• LOG S: -5.68
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3