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

• ChemBase编号: 449362
• 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)N2CCC(CC2)c2ccncc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C20H20N4O3/c25-18-13-24(20(27)22-18)17-3-1-16(2-4-17)19(26)23-11-7-15(8-12-23)14-5-9-21-10-6-14/h1-6,9-10,15H,7-8,11-13H2,(H,22,25,27)
• InChIKey: RRCPSJIZRJCNFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.064534
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.66766465
• LogD (pH = 7.4): 0.77201134
• Log P: 0.7829232
• 摩尔折射率: 99.2209 cm^3
• 极化性: 37.55825 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: -0.13
• LOG S: -1.76
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 3