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

• ChemBase编号: 356612
• 分子式: C27H35N3O4S
• 平均质量: 497.6495
• 单一同位素质量: 497.23482762
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2ccc(cc2)OC)CC1)CC(C)C)Cc1sccc1
• Canonical SMILES: COc1ccc(cc1)CCC(=O)N1CCC(CC1)C1(CC(C)C)NC(=O)N(C1=O)Cc1cccs1
• InChI: InChI=1S/C27H35N3O4S/c1-19(2)17-27(25(32)30(26(33)28-27)18-23-5-4-16-35-23)21-12-14-29(15-13-21)24(31)11-8-20-6-9-22(34-3)10-7-20/h4-7,9-10,16,19,21H,8,11-15,17-18H2,1-3H3,(H,28,33)
• InChIKey: CUQCNAWPHLELTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.447827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.14518
• LogD (pH = 7.4): 4.1451426
• Log P: 4.1451807
• 摩尔折射率: 135.9039 cm^3
• 极化性: 52.743847 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.51
• LOG S: -5.93
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7