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

• ChemBase编号: 383062
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CC(CC)C)Cc1ccccc1)CCc1ncccc1
• Canonical SMILES: CCC(CN1CCC(CC1)C1(Cc2ccccc2)NC(=O)N(C1=O)CCc1ccccn1)C
• InChI: InChI=1S/C27H36N4O2/c1-3-21(2)20-30-16-12-23(13-17-30)27(19-22-9-5-4-6-10-22)25(32)31(26(33)29-27)18-14-24-11-7-8-15-28-24/h4-11,15,21,23H,3,12-14,16-20H2,1-2H3,(H,29,33)
• InChIKey: NWSPIOMSIRSXIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.619662
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6085728
• LogD (pH = 7.4): 1.7919225
• Log P: 3.9584107
• 摩尔折射率: 130.2676 cm^3
• 极化性: 50.977913 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -5.3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 8