N-(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)piperidine-3-carboxamide hydrochloride

• ChemBase编号: 259859
• 分子式: C10H17ClN4O2
• 平均质量: 260.72058
• 单一同位素质量: 260.10400348
• SMILES: C1(=NC(=O)CN1C)NC(=O)C1CNCCC1.Cl
• Canonical SMILES: O=C(C1CCCNC1)NC1=NC(=O)CN1C.Cl
• InChI: InChI=1S/C10H16N4O2.ClH/c1-14-6-8(15)12-10(14)13-9(16)7-3-2-4-11-5-7;/h7,11H,2-6H2,1H3,(H,12,13,15,16);1H
• InChIKey: VPJGDRJBNBNTPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)piperidine-3-carboxamide hydrochloride
• IUPAC传统名: N-(1-methyl-4-oxo-5H-imidazol-2-yl)piperidine-3-carboxamide hydrochloride
• 别名: N-(1-methyl-4-oxo-4,5-dihydro-1H-imidazol-2-yl)piperidine-3-carboxamide hydrochloride

登记号

• MDL号: MFCD12912757
• PubChem SID: 164315769
• PubChem CID: 45791460

理论计算性质

• Acid pKa: 6.915088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -4.386369
• LogD (pH = 7.4): -3.623953
• Log P: -3.5531726
• 摩尔折射率: 58.0414 cm^3
• 极化性: 22.420807 Å^3
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.616

产品相关信息

• 纯度: 95%