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

• ChemBase编号: 664483
• 分子式: C25H26F3N3O3
• 平均质量: 473.4874496
• 单一同位素质量: 473.19262637
• SMILES: c1(nc2c(n1C1CCN(C(=O)/C=C/c3cc(c(cc3)OC)OC)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: COc1ccc(cc1OC)/C=C/C(=O)N1CCC(CC1)n1c(C)nc2c1ccc(c2)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O3/c1-16-29-20-15-18(25(26,27)28)6-7-21(20)31(16)19-10-12-30(13-11-19)24(32)9-5-17-4-8-22(33-2)23(14-17)34-3/h4-9,14-15,19H,10-13H2,1-3H3/b9-5+
• InChIKey: ZVGKRWDBGQPGFL-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3,4-dimethoxyphenyl)-1-{4-[2-methyl-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-methyl-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-methyl-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): 3.2552094
• LogD (pH = 7.4): 3.7679172
• Log P: 3.7818832
• 摩尔折射率: 123.3445 cm^3
• 极化性: 47.049305 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.01
• LOG S: -7.11
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3