4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one

• ChemBase编号: 707388
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: O=C(C1NC(=O)N(C1)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C13H19N5O2/c1-17-8-10(16-13(17)20)12(19)18-6-2-9(3-7-18)11-14-4-5-15-11/h4-5,9-10H,2-3,6-8H2,1H3,(H,14,15)(H,16,20)
• InChIKey: PLAZPEVQYCPLAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
• IUPAC传统名: 4-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-1-methylimidazolidin-2-one
• 别名: 4-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-1-methyl-2-imidazolidinone

理论计算性质

JChem

• Acid pKa: 12.771536
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0279403
• LogD (pH = 7.4): -1.304932
• Log P: -1.2596846
• 摩尔折射率: 72.5009 cm^3
• 极化性: 27.721622 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.96
• LOG S: -1.71
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 2