1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 761336
• 分子式: C29H28F3N3O4
• 平均质量: 539.5455296
• 单一同位素质量: 539.20319105
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3oc(cc3)c3ccc(cc3)OC)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C29H28F3N3O4/c1-37-21-7-4-18(5-8-21)24-10-11-26(39-24)28(36)34-14-12-20(13-15-34)35-23-9-6-19(29(30,31)32)17-22(23)33-27(35)25-3-2-16-38-25/h4-11,17,20,25H,2-3,12-16H2,1H3
• InChIKey: FIQFBHKJPRZWCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[5-(4-methoxyphenyl)-2-furoyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-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): 4.480564
• LogD (pH = 7.4): 4.5050797
• Log P: 4.505402
• 摩尔折射率: 138.2799 cm^3
• 极化性: 54.17102 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.2
• LOG S: -8.1
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4