5-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 416957
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCC(=O)c2ccc(cc2)OC)CC1)C)Cc1cscc1
• Canonical SMILES: COc1ccc(cc1)C(=O)CCC(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C25H29N3O5S/c1-25(23(31)28(24(32)26-25)15-17-11-14-34-16-17)19-9-12-27(13-10-19)22(30)8-7-21(29)18-3-5-20(33-2)6-4-18/h3-6,11,14,16,19H,7-10,12-13,15H2,1-2H3,(H,26,32)
• InChIKey: PFHVCIZJCULVOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-4-piperidinyl}-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.309296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0588238
• LogD (pH = 7.4): 2.0587716
• Log P: 2.0588245
• 摩尔折射率: 127.8337 cm^3
• 极化性: 49.156376 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -5.29
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 7