ethyl 2-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}amino)acetate

• ChemBase编号: 774884
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: C(=O)(N1C(CCc2n(ccn2)C)CCCC1)NCC(=O)OCC
• Canonical SMILES: CCOC(=O)CNC(=O)N1CCCCC1CCc1nccn1C
• InChI: InChI=1S/C16H26N4O3/c1-3-23-15(21)12-18-16(22)20-10-5-4-6-13(20)7-8-14-17-9-11-19(14)2/h9,11,13H,3-8,10,12H2,1-2H3,(H,18,22)
• InChIKey: XYVWPWHPEBRNEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]piperidine-1-carbonyl}amino)acetate
• IUPAC传统名: ethyl 2-{2-[2-(1-methylimidazol-2-yl)ethyl]piperidine-1-carbonylamino}acetate
• 别名: ethyl N-({2-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-1-piperidinyl}carbonyl)glycinate

理论计算性质

JChem

• Acid pKa: 14.827395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.106919624
• LogD (pH = 7.4): 0.58800024
• Log P: 0.62653244
• 摩尔折射率: 86.4927 cm^3
• 极化性: 33.426556 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.7
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7