2-(1H-imidazol-2-yl)-N-[2-(3-phenylpiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 759664
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c2c(C(=O)NCCN3CC(c4ccccc4)CCC3)cccc2)ncc[nH]1
• Canonical SMILES: O=C(c1ccccc1c1[nH]ccn1)NCCN1CCCC(C1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23(21-11-5-4-10-20(21)22-24-12-13-25-22)26-14-16-27-15-6-9-19(17-27)18-7-2-1-3-8-18/h1-5,7-8,10-13,19H,6,9,14-17H2,(H,24,25)(H,26,28)
• InChIKey: WAVZHYARYMDUOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.35568
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.026087238
• LogD (pH = 7.4): 2.2647846
• Log P: 3.3216498
• 摩尔折射率: 122.8172 cm^3
• 极化性: 43.475033 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.32
• LOG S: -3.91
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6