5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 670726
• 分子式: C26H30N4O5
• 平均质量: 478.5402
• 单一同位素质量: 478.22162008
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(OCO3)cc2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H30N4O5/c1-2-11-26(24(32)30(25(33)28-26)15-10-20-5-3-4-12-27-20)19-8-13-29(14-9-19)23(31)18-6-7-21-22(16-18)35-17-34-21/h3-7,12,16,19H,2,8-11,13-15,17H2,1H3,(H,28,33)
• InChIKey: QUDIWOVIXIQYPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2H-1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-5-propyl-3-[2-(pyridin-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylcarbonyl)-4-piperidinyl]-5-propyl-3-[2-(2-pyridinyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.041884
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3583322
• LogD (pH = 7.4): 2.4015813
• Log P: 2.4022632
• 摩尔折射率: 127.137 cm^3
• 极化性: 49.26832 Å^3
• 极化表面积: 101.07 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: 6
• 质子供体: 1
• Log P: 1.76
• LOG S: -5.61
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 5