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

• ChemBase编号: 342553
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(C)cccc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccccc1C
• InChI: InChI=1S/C24H33N3O4/c1-3-12-24(22(29)27(23(30)25-24)16-19-8-6-15-31-19)18-10-13-26(14-11-18)21(28)20-9-5-4-7-17(20)2/h4-5,7,9,18-19H,3,6,8,10-16H2,1-2H3,(H,25,30)
• InChIKey: WLNIKLNMKWGVOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.517785
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8857543
• LogD (pH = 7.4): 2.8857222
• Log P: 2.8857548
• 摩尔折射率: 118.0331 cm^3
• 极化性: 45.338783 Å^3
• 极化表面积: 78.95 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: 1.82
• LOG S: -5.57
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4