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

• ChemBase编号: 339847
• 分子式: C25H28F2N2O2S
• 平均质量: 458.5638264
• 单一同位素质量: 458.18395559
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)/C=C/c2sccc2)CC1)C)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C25H28F2N2O2S/c1-28(25(31)18-4-5-18)23(15-19-6-7-20(26)16-22(19)27)17-10-12-29(13-11-17)24(30)9-8-21-3-2-14-32-21/h2-3,6-9,14,16-18,23H,4-5,10-13,15H2,1H3/b9-8+
• InChIKey: VSQPGJZVJAQKHM-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5417786
• LogD (pH = 7.4): 4.54178
• Log P: 4.54178
• 摩尔折射率: 122.9755 cm^3
• 极化性: 46.354652 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: 3.55
• LOG S: -5.93
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7