5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 335691
• 分子式: C27H30N4O2S
• 平均质量: 474.6177
• 单一同位素质量: 474.20894722
• SMILES: N1C(=O)C(NC1=O)(C1CCN(Cc2nc(cs2)c2ccccc2)CC1)CCCc1ccccc1
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C27H30N4O2S/c32-25-27(30-26(33)29-25,15-7-10-20-8-3-1-4-9-20)22-13-16-31(17-14-22)18-24-28-23(19-34-24)21-11-5-2-6-12-21/h1-6,8-9,11-12,19,22H,7,10,13-18H2,(H2,29,30,32,33)
• InChIKey: JSVVQBSSVYEAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperidin-4-yl}-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-(3-phenylpropyl)-5-{1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.184035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6131146
• LogD (pH = 7.4): 4.292781
• Log P: 4.7168803
• 摩尔折射率: 133.507 cm^3
• 极化性: 53.157154 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.11
• LOG S: -5.91
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 8