5-methyl-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 337818
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2cc3c(nccc3)cc2)CC1)C
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C19H22N4O2/c1-19(17(24)21-18(25)22-19)15-6-9-23(10-7-15)12-13-4-5-16-14(11-13)3-2-8-20-16/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H2,21,22,24,25)
• InChIKey: DBWKVFPZNUQBTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-methyl-5-[1-(6-quinolinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.208824
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5341196
• LogD (pH = 7.4): 0.15454839
• Log P: 1.3266809
• 摩尔折射率: 94.3077 cm^3
• 极化性: 37.83971 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: 1.08
• LOG S: -2.99
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 3