5-(1-{[4-(dimethylamino)phenyl]methyl}piperidin-4-yl)-5-methylimidazolidine-2,4-dione

• ChemBase编号: 471261
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2ccc(N(C)C)cc2)CC1)C
• Canonical SMILES: CN(c1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)NC1=O)C
• InChI: InChI=1S/C18H26N4O2/c1-18(16(23)19-17(24)20-18)14-8-10-22(11-9-14)12-13-4-6-15(7-5-13)21(2)3/h4-7,14H,8-12H2,1-3H3,(H2,19,20,23,24)
• InChIKey: ICJWCARJCDJPGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.210179
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6010814
• LogD (pH = 7.4): 0.0841144
• Log P: 1.2742021
• 摩尔折射率: 94.815 cm^3
• 极化性: 36.052017 Å^3
• 极化表面积: 64.68 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: 1.35
• LOG S: -3.05
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3