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

• ChemBase编号: 816930
• 分子式: C28H32F2N2O3
• 平均质量: 482.5620864
• 单一同位素质量: 482.23809933
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)/C=C/c2cc(c(cc2)F)F)CC1)C)C1CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)/C=C/c1ccc(c(c1)F)F
• InChI: InChI=1S/C28H32F2N2O3/c1-31(28(34)22-8-9-22)26(18-20-4-3-5-23(16-20)35-2)21-12-14-32(15-13-21)27(33)11-7-19-6-10-24(29)25(30)17-19/h3-7,10-11,16-17,21-22,26H,8-9,12-15,18H2,1-2H3/b11-7+
• InChIKey: FCCZHRNDVNWBMD-YRNVUSSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.471226
• LogD (pH = 7.4): 4.471227
• Log P: 4.471227
• 摩尔折射率: 132.5488 cm^3
• 极化性: 50.18402 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.75
• LOG S: -6.03
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7