5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 325303
• 分子式: C24H28N4O3
• 平均质量: 420.50412
• 单一同位素质量: 420.21614078
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(cc(c2)C)C)CC1)C)Cc1ccncc1
• Canonical SMILES: Cc1cc(C)cc(c1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1ccncc1
• InChI: InChI=1S/C24H28N4O3/c1-16-12-17(2)14-19(13-16)21(29)27-10-6-20(7-11-27)24(3)22(30)28(23(31)26-24)15-18-4-8-25-9-5-18/h4-5,8-9,12-14,20H,6-7,10-11,15H2,1-3H3,(H,26,31)
• InChIKey: KXQHGXUCLVOWAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-5-methyl-3-(pyridin-4-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(3,5-dimethylbenzoyl)-4-piperidinyl]-5-methyl-3-(4-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.121081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4108584
• LogD (pH = 7.4): 2.5185983
• Log P: 2.5202968
• 摩尔折射率: 118.1503 cm^3
• 极化性: 44.768017 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -6.13
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4