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

• ChemBase编号: 421536
• 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)CCc2c(OC)cccc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)CCc1ccccc1OC
• InChI: InChI=1S/C27H35N3O4S/c1-3-15-27(25(32)30(26(33)28-27)18-14-22-8-6-19-35-22)21-12-16-29(17-13-21)24(31)11-10-20-7-4-5-9-23(20)34-2/h4-9,19,21H,3,10-18H2,1-2H3,(H,28,33)
• InChIKey: UEUMSIHHNJNOGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.430574
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1468225
• LogD (pH = 7.4): 4.146783
• Log P: 4.146823
• 摩尔折射率: 136.2207 cm^3
• 极化性: 52.744373 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -6.7
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7