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

• ChemBase编号: 429090
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N2CC(N3C(C)CCCC3)C2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)N1CC(C1)N1CCCCC1C
• InChI: InChI=1S/C19H24N4O3/c1-13-4-2-3-9-22(13)16-10-21(11-16)18(25)14-5-7-15(8-6-14)23-12-17(24)20-19(23)26/h5-8,13,16H,2-4,9-12H2,1H3,(H,20,24,26)
• InChIKey: LXIWRRXMSPJECP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• IUPAC传统名: 1-{4-[3-(2-methylpiperidin-1-yl)azetidine-1-carbonyl]phenyl}imidazolidine-2,4-dione
• 别名: 1-(4-{[3-(2-methyl-1-piperidinyl)-1-azetidinyl]carbonyl}phenyl)-2,4-imidazolidinedione

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.16
• LOG S: -3.25
• 极化表面积: 72.96 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.090451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4228406
• LogD (pH = 7.4): 0.3096875
• Log P: 0.6338189
• 摩尔折射率: 96.8733 cm^3
• 极化性: 37.03244 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3