2-phenyl-1-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]ethan-1-one

• ChemBase编号: 451042
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1c[nH]nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-21(14-17-8-3-1-4-9-17)19-12-7-13-26(16-19)23(28)20-15-24-25-22(20)18-10-5-2-6-11-18/h1-6,8-11,15,19H,7,12-14,16H2,(H,24,25)
• InChIKey: BJNVCSZXMSHDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenyl-1-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]ethan-1-one
• IUPAC传统名: 2-phenyl-1-[1-(3-phenyl-1H-pyrazole-4-carbonyl)piperidin-3-yl]ethanone
• 别名: 2-phenyl-1-{1-[(3-phenyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 10.808756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0014524
• LogD (pH = 7.4): 4.0013127
• Log P: 4.0014815
• 摩尔折射率: 109.8823 cm^3
• 极化性: 42.770325 Å^3
• 极化表面积: 66.06 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: 1
• Log P: 2.38
• LOG S: -3.96
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5