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

• ChemBase编号: 330737
• 分子式: C21H22F3N3O3
• 平均质量: 421.4128896
• 单一同位素质量: 421.16132624
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3oc(cc3)COC)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C21H22F3N3O3/c1-13-25-17-11-14(21(22,23)24)3-5-18(17)27(13)15-7-9-26(10-8-15)20(28)19-6-4-16(30-19)12-29-2/h3-6,11,15H,7-10,12H2,1-2H3
• InChIKey: GOSOHZDSFWPFFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-2-methyl-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[5-(methoxymethyl)-2-furoyl]-4-piperidinyl}-2-methyl-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9213197
• LogD (pH = 7.4): 2.4340267
• Log P: 2.4479928
• 摩尔折射率: 104.5079 cm^3
• 极化性: 39.63327 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.21
• LOG S: -6.03
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 3