N-[2-(2-fluorophenyl)-1-{1-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 623406
• 分子式: C27H28FN3O2S
• 平均质量: 477.5935232
• 单一同位素质量: 477.18862637
• SMILES: C(=O)(N(C(Cc1c(F)cccc1)C1CCN(C(=O)/C=C/c2ccncc2)CC1)C)c1sccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F)/C=C/c1ccncc1
• InChI: InChI=1S/C27H28FN3O2S/c1-30(27(33)25-7-4-18-34-25)24(19-22-5-2-3-6-23(22)28)21-12-16-31(17-13-21)26(32)9-8-20-10-14-29-15-11-20/h2-11,14-15,18,21,24H,12-13,16-17,19H2,1H3/b9-8+
• InChIKey: WZWMMSGFHSAWGR-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-{1-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-{1-[(2E)-3-(pyridin-4-yl)prop-2-enoyl]piperidin-4-yl}ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-(2-(2-fluorophenyl)-1-{1-[(2E)-3-(4-pyridinyl)-2-propenoyl]-4-piperidinyl}ethyl)-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.125793
• LogD (pH = 7.4): 4.2538013
• Log P: 4.2557836
• 摩尔折射率: 133.8735 cm^3
• 极化性: 50.347313 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 3.09
• LOG S: -5.87
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 7