1-ethyl-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-2-carboxamide

• ChemBase编号: 641996
• 分子式: C14H24N4O2
• 平均质量: 280.36596
• 单一同位素质量: 280.18992603
• SMILES: c1(n(ccn1)C)C(CNC(=O)C1N(CC)CCCC1)O
• Canonical SMILES: CCN1CCCCC1C(=O)NCC(c1nccn1C)O
• InChI: InChI=1S/C14H24N4O2/c1-3-18-8-5-4-6-11(18)14(20)16-10-12(19)13-15-7-9-17(13)2/h7,9,11-12,19H,3-6,8,10H2,1-2H3,(H,16,20)
• InChIKey: OUUPUFBBIBINGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-2-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]piperidine-2-carboxamide
• 别名: 1-ethyl-N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.190335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6374295
• LogD (pH = 7.4): -0.6439919
• Log P: -0.07128351
• 摩尔折射率: 77.2562 cm^3
• 极化性: 29.957062 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.17
• LOG S: -1.47
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4