N-ethyl-2-{4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperazin-1-yl}acetamide

• ChemBase编号: 524137
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: N1(c2ncc(Cn3cncc3)cc2)CCN(CC(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)CN1CCN(CC1)c1ccc(cn1)Cn1cncc1
• InChI: InChI=1S/C17H24N6O/c1-2-19-17(24)13-21-7-9-23(10-8-21)16-4-3-15(11-20-16)12-22-6-5-18-14-22/h3-6,11,14H,2,7-10,12-13H2,1H3,(H,19,24)
• InChIKey: YKAJWBMUSNBMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-{4-[5-(1H-imidazol-1-ylmethyl)pyridin-2-yl]piperazin-1-yl}acetamide
• IUPAC传统名: N-ethyl-2-{4-[5-(imidazol-1-ylmethyl)pyridin-2-yl]piperazin-1-yl}acetamide
• 别名: N-ethyl-2-{4-[5-(1H-imidazol-1-ylmethyl)-2-pyridinyl]-1-piperazinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.435709
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2585143
• LogD (pH = 7.4): 0.28796265
• Log P: 0.38639823
• 摩尔折射率: 94.7095 cm^3
• 极化性: 35.4806 Å^3
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.13
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6