5-(1-{[4-(diethylamino)phenyl]methyl}piperidin-4-yl)-5-(2-phenylethyl)imidazolidine-2,4-dione

• ChemBase编号: 381382
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2ccc(N(CC)CC)cc2)CC1
• Canonical SMILES: CCN(c1ccc(cc1)CN1CCC(CC1)C1(CCc2ccccc2)NC(=O)NC1=O)CC
• InChI: InChI=1S/C27H36N4O2/c1-3-31(4-2)24-12-10-22(11-13-24)20-30-18-15-23(16-19-30)27(25(32)28-26(33)29-27)17-14-21-8-6-5-7-9-21/h5-13,23H,3-4,14-20H2,1-2H3,(H2,28,29,32,33)
• InChIKey: UMIOWGHYRIHPKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.204483
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1568096
• LogD (pH = 7.4): 2.9531085
• Log P: 4.1052203
• 摩尔折射率: 133.5322 cm^3
• 极化性: 51.17449 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.36
• LOG S: -5.54
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 6