N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-imidazole-2-carboxamide

• ChemBase编号: 392856
• 分子式: C17H22N4O
• 平均质量: 298.38278
• 单一同位素质量: 298.17936134
• SMILES: c1(ncc[nH]1)C(=O)NCCN1CC(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ncc[nH]1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C17H22N4O/c22-17(16-18-8-9-19-16)20-10-12-21-11-4-7-15(13-21)14-5-2-1-3-6-14/h1-3,5-6,8-9,15H,4,7,10-13H2,(H,18,19)(H,20,22)
• InChIKey: WBVANOBDJJHZSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-imidazole-2-carboxamide
• IUPAC传统名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-imidazole-2-carboxamide
• 别名: N-[2-(3-phenylpiperidin-1-yl)ethyl]-1H-imidazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 9.875672
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.95227855
• LogD (pH = 7.4): 0.821838
• Log P: 1.5592605
• 摩尔折射率: 87.1928 cm^3
• 极化性: 33.190357 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5