N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylcyclopropanecarboxamide

• ChemBase编号: 571307
• 分子式: C28H33FN2O3
• 平均质量: 464.5716232
• 单一同位素质量: 464.24752115
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)/C(=C/c2ccccc2)/F)CC1)C)C1CC1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)C1CC1)C)C1CCN(CC1)C(=O)/C(=C/c1ccccc1)/F
• InChI: InChI=1S/C28H33FN2O3/c1-30(27(32)23-11-12-23)26(19-21-9-6-10-24(17-21)34-2)22-13-15-31(16-14-22)28(33)25(29)18-20-7-4-3-5-8-20/h3-10,17-18,22-23,26H,11-16,19H2,1-2H3/b25-18-
• InChIKey: JSIRHESALFDGFW-BWAHOGKJSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylcyclopropanecarboxamide
• IUPAC传统名: N-(1-{1-[(2Z)-2-fluoro-3-phenylprop-2-enoyl]piperidin-4-yl}-2-(3-methoxyphenyl)ethyl)-N-methylcyclopropanecarboxamide
• 别名: N-[1-{1-[(2Z)-2-fluoro-3-phenyl-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): 4.1134324
• LogD (pH = 7.4): 4.113433
• Log P: 4.113433
• 摩尔折射率: 132.3189 cm^3
• 极化性: 50.539516 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: 4.29
• LOG S: -5.38
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 7