1-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 759109
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C18H24N4O3/c1-12-5-6-14(8-13(12)2)19-15-4-3-7-21(9-15)17(24)11-22-10-16(23)20-18(22)25/h5-6,8,15,19H,3-4,7,9-11H2,1-2H3,(H,20,23,25)
• InChIKey: RIRPPLLLOSMTJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{3-[(3,4-dimethylphenyl)amino]piperidin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 1-(2-{3-[(3,4-dimethylphenyl)amino]-1-piperidinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.617753
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.561094
• LogD (pH = 7.4): 0.6547856
• Log P: 0.65875477
• 摩尔折射率: 95.2194 cm^3
• 极化性: 35.61925 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.09
• LOG S: -2.64
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 4