3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 470948
• 分子式: C25H29N3O4S
• 平均质量: 467.58046
• 单一同位素质量: 467.18787742
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)/C=C/c2sccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)/C=C/c1cccs1
• InChI: InChI=1S/C25H29N3O4S/c1-25(19-12-14-27(15-13-19)22(29)10-9-21-4-3-17-33-21)23(30)28(24(31)26-25)16-11-18-5-7-20(32-2)8-6-18/h3-10,17,19H,11-16H2,1-2H3,(H,26,31)/b10-9+
• InChIKey: JOLGNRFVTVYSJH-MDZDMXLPSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(2E)-3-(thiophen-2-yl)prop-2-enoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(4-methoxyphenyl)ethyl]-5-methyl-5-{1-[(2E)-3-(2-thienyl)-2-propenoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.359445
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2602541
• LogD (pH = 7.4): 3.2602081
• Log P: 3.2602553
• 摩尔折射率: 128.0786 cm^3
• 极化性: 48.899708 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 3.05
• LOG S: -6.86
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6