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

• ChemBase编号: 710813
• 分子式: C25H24F3N3O3
• 平均质量: 471.4715696
• 单一同位素质量: 471.1769763
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3cc4c(OCO4)cc3)CC1)ccc(C(F)(F)F)c2)C1CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCC1
• InChI: InChI=1S/C25H24F3N3O3/c26-25(27,28)17-5-6-20-19(13-17)29-23(15-2-1-3-15)31(20)18-8-10-30(11-9-18)24(32)16-4-7-21-22(12-16)34-14-33-21/h4-7,12-13,15,18H,1-3,8-11,14H2
• InChIKey: UGRWMKNLKIBBPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-cyclobutyl-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-2-cyclobutyl-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-2-cyclobutyl-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): 4.0881453
• LogD (pH = 7.4): 4.432473
• Log P: 4.4395666
• 摩尔折射率: 118.4395 cm^3
• 极化性: 45.59235 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.06
• LOG S: -7.05
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3