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

• ChemBase编号: 646861
• 分子式: C27H30F2N2O2
• 平均质量: 452.5361064
• 单一同位素质量: 452.22753465
• SMILES: C(=O)(N(C(Cc1c(cc(cc1)F)F)C1CCN(C(=O)/C=C/c2ccccc2)CC1)C)C1CC1
• Canonical SMILES: Fc1ccc(c(c1)F)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C27H30F2N2O2/c1-30(27(33)21-8-9-21)25(17-22-10-11-23(28)18-24(22)29)20-13-15-31(16-14-20)26(32)12-7-19-5-3-2-4-6-19/h2-7,10-12,18,20-21,25H,8-9,13-17H2,1H3/b12-7+
• InChIKey: PFFLWVMJSBCRIP-KPKJPENVSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-[2-(2,4-difluorophenyl)-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl]-N-methylcyclopropanecarboxamide
• 别名: N-(2-(2,4-difluorophenyl)-1-{1-[(2E)-3-phenyl-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): 4.628897
• LogD (pH = 7.4): 4.6288986
• Log P: 4.6288986
• 摩尔折射率: 126.0856 cm^3
• 极化性: 47.652348 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: 3.9
• LOG S: -6.02
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 7