2-phenyl-1-{1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}ethan-1-one

• ChemBase编号: 725605
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(C(=O)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1ccccc1n1cccn1)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O2/c27-22(16-18-8-2-1-3-9-18)19-10-6-14-25(17-19)23(28)20-11-4-5-12-21(20)26-15-7-13-24-26/h1-5,7-9,11-13,15,19H,6,10,14,16-17H2
• InChIKey: YGGRKDKWFMDEMB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.395801
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7499838
• LogD (pH = 7.4): 3.7500396
• Log P: 3.7500403
• 摩尔折射率: 109.7924 cm^3
• 极化性: 42.076794 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 2.57
• LOG S: -4.12
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5