5-benzyl-5-(1-propylpiperidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 430140
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CCC)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: CCCN1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCc1ccccn1
• InChI: InChI=1S/C25H32N4O2/c1-2-15-28-16-11-21(12-17-28)25(19-20-8-4-3-5-9-20)23(30)29(24(31)27-25)18-13-22-10-6-7-14-26-22/h3-10,14,21H,2,11-13,15-19H2,1H3,(H,27,31)
• InChIKey: CMNCFFJHLQNPDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-5-(1-propylpiperidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-5-(1-propylpiperidin-4-yl)-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-benzyl-5-(1-propyl-4-piperidinyl)-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.5491495
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06356884
• LogD (pH = 7.4): 1.4734037
• Log P: 3.2665267
• 摩尔折射率: 121.195 cm^3
• 极化性: 47.29177 Å^3
• 极化表面积: 65.54 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: 1
• Log P: 2.96
• LOG S: -4.61
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6