5-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 380529
• 分子式: C25H30ClN3O4
• 平均质量: 471.9764
• 单一同位素质量: 471.19248414
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCc2c(Cl)cccc2)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)CCc1ccccc1Cl
• InChI: InChI=1S/C25H30ClN3O4/c1-2-13-25(23(31)29(24(32)27-25)17-20-7-5-16-33-20)19-11-14-28(15-12-19)22(30)10-9-18-6-3-4-8-21(18)26/h3-8,16,19H,2,9-15,17H2,1H3,(H,27,32)
• InChIKey: OAEQJLRDJRNXMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[3-(2-chlorophenyl)propanoyl]piperidin-4-yl}-3-(furan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[3-(2-chlorophenyl)propanoyl]-4-piperidinyl}-3-(2-furylmethyl)-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.085343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7672417
• LogD (pH = 7.4): 3.7671545
• Log P: 3.767243
• 摩尔折射率: 125.1979 cm^3
• 极化性: 48.488174 Å^3
• 极化表面积: 82.86 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: 1
• Log P: 3.44
• LOG S: -5.83
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6