5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 365370
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(nccc3)cc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C24H30N4O2/c1-4-24(22(29)28(15-17(2)3)23(30)26-24)20-9-12-27(13-10-20)16-18-7-8-21-19(14-18)6-5-11-25-21/h5-8,11,14,20H,2,4,9-10,12-13,15-16H2,1,3H3,(H,26,30)
• InChIKey: JPGPTVKFOFKKBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-(2-methylprop-2-en-1-yl)-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-(2-methyl-2-propen-1-yl)-5-[1-(6-quinolinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.813307
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21313857
• LogD (pH = 7.4): 1.9164834
• Log P: 3.2848458
• 摩尔折射率: 117.1731 cm^3
• 极化性: 46.821083 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.42
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5