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

• ChemBase编号: 698826
• 分子式: C24H32N4O3
• 平均质量: 424.53588
• 单一同位素质量: 424.2474409
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)C2=CCCC2)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)C1=CCCC1
• InChI: InChI=1S/C24H32N4O3/c1-2-13-24(19-10-15-27(16-11-19)21(29)18-7-3-4-8-18)22(30)28(23(31)26-24)17-12-20-9-5-6-14-25-20/h5-7,9,14,19H,2-4,8,10-13,15-17H2,1H3,(H,26,31)
• InChIKey: KISJNTOWRJTPFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.518731
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.400245
• LogD (pH = 7.4): 2.4435601
• Log P: 2.4441767
• 摩尔折射率: 118.1767 cm^3
• 极化性: 45.627895 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -6.08
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5