N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methylpropanamide

• ChemBase编号: 361353
• 分子式: C26H28F4N2O2
• 平均质量: 476.5063328
• 单一同位素质量: 476.20869103
• SMILES: N1(C(=O)/C=C/c2c(ccc(c2)F)F)CCC(C(N(C(=O)CC)C)Cc2c(cc(cc2)F)F)CC1
• Canonical SMILES: CCC(=O)N(C(C1CCN(CC1)C(=O)/C=C/c1cc(F)ccc1F)Cc1ccc(cc1F)F)C
• InChI: InChI=1S/C26H28F4N2O2/c1-3-25(33)31(2)24(15-19-4-6-21(28)16-23(19)30)17-10-12-32(13-11-17)26(34)9-5-18-14-20(27)7-8-22(18)29/h4-9,14,16-17,24H,3,10-13,15H2,1-2H3/b9-5+
• InChIKey: RIVDKBBPQBVQGV-WEVVVXLNSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-(2,5-difluorophenyl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methylpropanamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(2E)-3-(2,5-difluorophenyl)-2-propenoyl]-4-piperidinyl}ethyl)-N-methylpropanamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.835041
• LogD (pH = 7.4): 4.835042
• Log P: 4.835042
• 摩尔折射率: 123.7461 cm^3
• 极化性: 45.985966 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.36
• LOG S: -5.83
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 6