1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 388187
• 分子式: C28H32F3N3O5
• 平均质量: 547.5659896
• 单一同位素质量: 547.2294058
• SMILES: c1(nc2c(n1C1CCN(C(=O)Cc3cc(c(c(c3)OC)OC)OC)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: COc1cc(CC(=O)N2CCC(CC2)n2c(nc3c2ccc(c3)C(F)(F)F)C2CCCO2)cc(c1OC)OC
• InChI: InChI=1S/C28H32F3N3O5/c1-36-23-13-17(14-24(37-2)26(23)38-3)15-25(35)33-10-8-19(9-11-33)34-21-7-6-18(28(29,30)31)16-20(21)32-27(34)22-5-4-12-39-22/h6-7,13-14,16,19,22H,4-5,8-12,15H2,1-3H3
• InChIKey: OAVSWTUTOULLTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1-{1-[(3,4,5-trimethoxyphenyl)acetyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.5179138
• LogD (pH = 7.4): 3.5424294
• Log P: 3.542752
• 摩尔折射率: 137.8531 cm^3
• 极化性: 53.52899 Å^3
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.16
• LOG S: -6.56
• 极化表面积: 75.05 Å^2
• 可自由旋转的化学键: 4