5-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione

• ChemBase编号: 473848
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: N1C(=O)C(NC1=O)(C1CCN(CC1)C/C=C/c1ccc(N(C)C)cc1)C
• Canonical SMILES: CN(c1ccc(cc1)/C=C/CN1CCC(CC1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C20H28N4O2/c1-20(18(25)21-19(26)22-20)16-10-13-24(14-11-16)12-4-5-15-6-8-17(9-7-15)23(2)3/h4-9,16H,10-14H2,1-3H3,(H2,21,22,25,26)/b5-4+
• InChIKey: QLDRRUFIMOGVEJ-SNAWJCMRSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 5-(1-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-4-piperidinyl)-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.197482
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7429838
• LogD (pH = 7.4): 1.069677
• Log P: 1.9971086
• 摩尔折射率: 105.1336 cm^3
• 极化性: 39.565487 Å^3

Provided by Chembridge

• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2
• Log P: 1.94
• LOG S: -3.97