5-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 477064
• 分子式: C27H35N5O4
• 平均质量: 493.5979
• 单一同位素质量: 493.26890463
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c3c(nc(c2)C)ccc(c3)C)CC1)C)CCN1CCOCC1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)CCN1CCOCC1
• InChI: InChI=1S/C27H35N5O4/c1-18-4-5-23-21(16-18)22(17-19(2)28-23)24(33)31-8-6-20(7-9-31)27(3)25(34)32(26(35)29-27)11-10-30-12-14-36-15-13-30/h4-5,16-17,20H,6-15H2,1-3H3,(H,29,35)
• InChIKey: BXOBSYWRWCGRKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,6-dimethylquinoline-4-carbonyl)piperidin-4-yl]-5-methyl-3-[2-(morpholin-4-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-{1-[(2,6-dimethyl-4-quinolinyl)carbonyl]-4-piperidinyl}-5-methyl-3-[2-(4-morpholinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.385699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.88744885
• LogD (pH = 7.4): 1.5679091
• Log P: 1.5892437
• 摩尔折射率: 136.2598 cm^3
• 极化性: 53.384274 Å^3
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.94
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 5