4-(1H-imidazol-1-yl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]benzamide

• ChemBase编号: 441360
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: n1(cncc1)c1ccc(C(=O)NCCN2CCC(CC2)c2ccccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cncc1)NCCN1CCC(CC1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c28-23(21-6-8-22(9-7-21)27-17-12-24-18-27)25-13-16-26-14-10-20(11-15-26)19-4-2-1-3-5-19/h1-9,12,17-18,20H,10-11,13-16H2,(H,25,28)
• InChIKey: INHGHOPTNUWMNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]benzamide
• 别名: 4-(1H-imidazol-1-yl)-N-[2-(4-phenylpiperidin-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.504398
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.023422545
• LogD (pH = 7.4): 2.1887207
• Log P: 3.1005604
• 摩尔折射率: 122.7862 cm^3
• 极化性: 43.477665 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: 2.58
• LOG S: -4.13
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6