1-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione

• ChemBase编号: 504559
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2C(c3cnccc3)CCCC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H20N4O3/c25-18-13-24(20(27)22-18)16-8-6-14(7-9-16)19(26)23-11-2-1-5-17(23)15-4-3-10-21-12-15/h3-4,6-10,12,17H,1-2,5,11,13H2,(H,22,25,27)
• InChIKey: BNCXFRAMFHHMSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[2-(pyridin-3-yl)piperidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-{4-[(2-pyridin-3-ylpiperidin-1-yl)carbonyl]phenyl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.064515
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0776365
• LogD (pH = 7.4): 1.1361915
• Log P: 1.1463404
• 摩尔折射率: 98.8601 cm^3
• 极化性: 37.55632 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.1
• LOG S: -1.78
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3