2-(2H-1,3-benzodioxol-5-yl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 842699
• 分子式: C25H20F3N3O3S
• 平均质量: 499.5048096
• 单一同位素质量: 499.11774718
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3sccc3)CC1)ccc(C(F)(F)F)c2)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cccs1)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H20F3N3O3S/c26-25(27,28)16-4-5-19-18(13-16)29-23(15-3-6-20-21(12-15)34-14-33-20)31(19)17-7-9-30(10-8-17)24(32)22-2-1-11-35-22/h1-6,11-13,17H,7-10,14H2
• InChIKey: CTRVAZFPVNSPGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-1-[1-(thiophene-2-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 2-(1,3-benzodioxol-5-yl)-1-[1-(2-thienylcarbonyl)-4-piperidinyl]-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): 4.959357
• LogD (pH = 7.4): 5.0288205
• Log P: 5.0297885
• 摩尔折射率: 133.9901 cm^3
• 极化性: 47.96522 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.49
• LOG S: -6.75
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3