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

• ChemBase编号: 846722
• 分子式: C28H31N3O3S
• 平均质量: 489.62904
• 单一同位素质量: 489.20861287
• SMILES: C(=O)(c1cscc1)N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)/C=C/c2cnccc2)CC1)C
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccsc1)C)C1CCN(CC1)C(=O)/C=C/c1cccnc1
• InChI: InChI=1S/C28H31N3O3S/c1-30(28(33)24-12-16-35-20-24)26(18-22-5-3-7-25(17-22)34-2)23-10-14-31(15-11-23)27(32)9-8-21-6-4-13-29-19-21/h3-9,12-13,16-17,19-20,23,26H,10-11,14-15,18H2,1-2H3/b9-8+
• InChIKey: OPYHNHJRUJYDQU-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7468774
• LogD (pH = 7.4): 3.821902
• Log P: 3.822971
• 摩尔折射率: 140.3362 cm^3
• 极化性: 53.197838 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -5.58
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7