N-{3-[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]phenyl}acetamide

• ChemBase编号: 472787
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(n(c2cc(NC(=O)C)ccc2)ccn1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nccn1c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C18H24N4O/c1-3-21-10-5-6-15(13-21)18-19-9-11-22(18)17-8-4-7-16(12-17)20-14(2)23/h4,7-9,11-12,15H,3,5-6,10,13H2,1-2H3,(H,20,23)
• InChIKey: DEBSZWOWQNHDIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[2-(1-ethylpiperidin-3-yl)imidazol-1-yl]phenyl}acetamide
• 别名: N-{3-[2-(1-ethylpiperidin-3-yl)-1H-imidazol-1-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.192445
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.3711615
• LogD (pH = 7.4): 0.49009228
• Log P: 2.0965266
• 摩尔折射率: 103.631 cm^3
• 极化性: 35.911533 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.42
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4