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

• ChemBase编号: 440150
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: N1C(=O)C(NC1=O)(CCc1ccccc1)C1CCN(Cc2ccc(N3CCCC3)cc2)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCc1ccccc1)C1CCN(CC1)Cc1ccc(cc1)N1CCCC1
• InChI: InChI=1S/C27H34N4O2/c32-25-27(29-26(33)28-25,15-12-21-6-2-1-3-7-21)23-13-18-30(19-14-23)20-22-8-10-24(11-9-22)31-16-4-5-17-31/h1-3,6-11,23H,4-5,12-20H2,(H2,28,29,32,33)
• InChIKey: CZIMGVUAVFIXTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.204455
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9353229
• LogD (pH = 7.4): 2.6471336
• Log P: 3.7976558
• 摩尔折射率: 131.576 cm^3
• 极化性: 50.44272 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.93
• LOG S: -5.66
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 7