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

• ChemBase编号: 444607
• 分子式: C25H35N3O4
• 平均质量: 441.5631
• 单一同位素质量: 441.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c(C)cccc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)Cc1ccccc1C
• InChI: InChI=1S/C25H35N3O4/c1-3-12-25(23(30)28(24(31)26-25)17-21-9-6-15-32-21)20-10-13-27(14-11-20)22(29)16-19-8-5-4-7-18(19)2/h4-5,7-8,20-21H,3,6,9-17H2,1-2H3,(H,26,31)
• InChIKey: LEJBZVHQXBKIRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.499002
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8659198
• LogD (pH = 7.4): 2.8658862
• Log P: 2.8659203
• 摩尔折射率: 122.0845 cm^3
• 极化性: 47.38719 Å^3
• 极化表面积: 78.95 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: 3.69
• LOG S: -5.39
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5