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

• ChemBase编号: 674416
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(Nc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)NC1CCCN(C1)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H22N4O4/c1-25-14-6-4-12(5-7-14)19-13-3-2-8-20(10-13)16(23)11-21-15(22)9-18-17(21)24/h4-7,13,19H,2-3,8-11H2,1H3,(H,18,24)
• InChIKey: LINBVUHNNBOIQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.099196
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.7840625
• LogD (pH = 7.4): -0.5301982
• Log P: -0.5257593
• 摩尔折射率: 91.6002 cm^3
• 极化性: 34.647026 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.14
• LOG S: -2.92
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 5