5-methyl-5-(piperidin-4-yl)-3-(quinolin-8-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 653881
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)C)Cc1c2ncccc2ccc1
• Canonical SMILES: O=C1NC(C(=O)N1Cc1cccc2c1nccc2)(C)C1CCNCC1
• InChI: InChI=1S/C19H22N4O2/c1-19(15-7-10-20-11-8-15)17(24)23(18(25)22-19)12-14-5-2-4-13-6-3-9-21-16(13)14/h2-6,9,15,20H,7-8,10-12H2,1H3,(H,22,25)
• InChIKey: TXMMDKRKJZVQCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(piperidin-4-yl)-3-(quinolin-8-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-(piperidin-4-yl)-3-(quinolin-8-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-methyl-5-piperidin-4-yl-3-(quinolin-8-ylmethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.656744
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8332152
• LogD (pH = 7.4): -1.1467402
• Log P: 1.2636904
• 摩尔折射率: 93.9097 cm^3
• 极化性: 37.840652 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.0
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3