3-(oxolan-2-ylmethyl)-5-propyl-5-[1-(quinoline-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 438222
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(nccc3)cc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H32N4O4/c1-2-11-26(24(32)30(25(33)28-26)17-21-6-4-15-34-21)20-9-13-29(14-10-20)23(31)19-7-8-22-18(16-19)5-3-12-27-22/h3,5,7-8,12,16,20-21H,2,4,6,9-11,13-15,17H2,1H3,(H,28,33)
• InChIKey: KJLDKWRMFKNMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-ylmethyl)-5-propyl-5-[1-(quinoline-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-5-propyl-5-[1-(quinoline-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-propyl-5-[1-(6-quinolinylcarbonyl)-4-piperidinyl]-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.491178
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5167139
• LogD (pH = 7.4): 2.5297835
• Log P: 2.529988
• 摩尔折射率: 126.9132 cm^3
• 极化性: 50.16695 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.51
• LOG S: -5.99
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4