(2E)-3-(3,4-dimethoxyphenyl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one

• ChemBase编号: 483010
• 分子式: C28H30F3N3O4
• 平均质量: 529.5507096
• 单一同位素质量: 529.21884112
• SMILES: c1(nc2c(n1C1CCN(C(=O)/C=C/c3cc(c(cc3)OC)OC)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1
• InChI: InChI=1S/C28H30F3N3O4/c1-36-23-9-5-18(16-25(23)37-2)6-10-26(35)33-13-11-20(12-14-33)34-22-8-7-19(28(29,30)31)17-21(22)32-27(34)24-4-3-15-38-24/h5-10,16-17,20,24H,3-4,11-15H2,1-2H3/b10-6+
• InChIKey: LJZOGAKVDIQCAY-UXBLZVDNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3,4-dimethoxyphenyl)-1-{4-[2-(oxolan-2-yl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}prop-2-en-1-one
• 别名: 1-{1-[(2E)-3-(3,4-dimethoxyphenyl)-2-propenoyl]-4-piperidinyl}-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2006764
• LogD (pH = 7.4): 4.225193
• Log P: 4.2255154
• 摩尔折射率: 137.0842 cm^3
• 极化性: 52.630585 Å^3
• 极化表面积: 65.82 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: 3.69
• LOG S: -7.35
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4