3-(furan-2-ylmethyl)-5-[1-(4-methylbenzoyl)piperidin-4-yl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 328983
• 分子式: C24H29N3O4
• 平均质量: 423.50476
• 单一同位素质量: 423.21580642
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(cc2)C)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O4/c1-3-12-24(22(29)27(23(30)25-24)16-20-5-4-15-31-20)19-10-13-26(14-11-19)21(28)18-8-6-17(2)7-9-18/h4-9,15,19H,3,10-14,16H2,1-2H3,(H,25,30)
• InChIKey: CPXKOBLGYOQJPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.091685
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2518845
• LogD (pH = 7.4): 3.2517984
• Log P: 3.2518857
• 摩尔折射率: 116.7819 cm^3
• 极化性: 44.46507 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -5.77
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 4