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

• ChemBase编号: 838887
• 分子式: C27H26F3N3O4
• 平均质量: 513.5082496
• 单一同位素质量: 513.18754099
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3oc(cc3)c3ccc(cc3)OC)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)c1ccc(o1)c1ccc(cc1)OC)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C27H26F3N3O4/c1-35-16-25-31-21-15-18(27(28,29)30)5-8-22(21)33(25)19-11-13-32(14-12-19)26(34)24-10-9-23(37-24)17-3-6-20(36-2)7-4-17/h3-10,15,19H,11-14,16H2,1-2H3
• InChIKey: UEGORCWXAIWXIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methoxymethyl)-1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(methoxymethyl)-1-{1-[5-(4-methoxyphenyl)furan-2-carbonyl]piperidin-4-yl}-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 2-(methoxymethyl)-1-{1-[5-(4-methoxyphenyl)-2-furoyl]-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): 3.8582568
• LogD (pH = 7.4): 3.8872647
• Log P: 3.8876486
• 摩尔折射率: 130.9936 cm^3
• 极化性: 51.22276 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.03
• LOG S: -7.22
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 4