2-(1H-imidazol-1-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide

• ChemBase编号: 660390
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: n1cn(cc1)CC(=O)NCC(N1CCCCC1)c1ccccc1
• Canonical SMILES: O=C(Cn1cncc1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H24N4O/c23-18(14-21-12-9-19-15-21)20-13-17(16-7-3-1-4-8-16)22-10-5-2-6-11-22/h1,3-4,7-9,12,15,17H,2,5-6,10-11,13-14H2,(H,20,23)
• InChIKey: PXKOYAHZTDIYRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-1-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(imidazol-1-yl)-N-[2-phenyl-2-(piperidin-1-yl)ethyl]acetamide
• 别名: 2-(1H-imidazol-1-yl)-N-(2-phenyl-2-piperidin-1-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.452521
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.697354
• LogD (pH = 7.4): 0.5310277
• Log P: 1.6264194
• 摩尔折射率: 91.1569 cm^3
• 极化性: 35.314213 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.87
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6