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

• ChemBase编号: 402902
• 分子式: C25H31N3O4
• 平均质量: 437.53134
• 单一同位素质量: 437.23145649
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2cc(ccc2)C)CC1)CCC)Cc1occc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1ccco1)C1CCN(CC1)C(=O)Cc1cccc(c1)C
• InChI: InChI=1S/C25H31N3O4/c1-3-11-25(23(30)28(24(31)26-25)17-21-8-5-14-32-21)20-9-12-27(13-10-20)22(29)16-19-7-4-6-18(2)15-19/h4-8,14-15,20H,3,9-13,16-17H2,1-2H3,(H,26,31)
• InChIKey: AINQBTGPMLCMFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.185932
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2320502
• LogD (pH = 7.4): 3.2319808
• Log P: 3.2320511
• 摩尔折射率: 120.8333 cm^3
• 极化性: 46.513824 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.87
• LOG S: -5.55
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 5