5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 728970
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(CC1)C/C=C/c1occc1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)C/C=C/c1ccco1)c1cccnc1
• InChI: InChI=1S/C20H22N4O3/c25-18-20(23-19(26)22-18,16-4-1-9-21-14-16)15-7-11-24(12-8-15)10-2-5-17-6-3-13-27-17/h1-6,9,13-15H,7-8,10-12H2,(H2,22,23,25,26)/b5-2+
• InChIKey: YZNKNUOQKFFZSC-GORDUTHDSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-4-yl}-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.777841
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9773765
• LogD (pH = 7.4): 0.75610936
• Log P: 1.2265368
• 摩尔折射率: 100.803 cm^3
• 极化性: 38.476673 Å^3
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.54
• 极化表面积: 87.47 Å^2
• 可自由旋转的化学键: 5