3-phenyl-1-[1-(1H-pyrazole-3-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 613021
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(C(=O)c2n[nH]cc2)CC(C(=O)CCc2ccccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1n[nH]cc1)CCc1ccccc1
• InChI: InChI=1S/C18H21N3O2/c22-17(9-8-14-5-2-1-3-6-14)15-7-4-12-21(13-15)18(23)16-10-11-19-20-16/h1-3,5-6,10-11,15H,4,7-9,12-13H2,(H,19,20)
• InChIKey: LCBWPGUAGSHWPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(1H-pyrazole-3-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 3-phenyl-1-[1-(1H-pyrazole-3-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 3-phenyl-1-[1-(1H-pyrazol-3-ylcarbonyl)-3-piperidinyl]-1-propanone

理论计算性质

JChem

• Acid pKa: 10.319498
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7988162
• LogD (pH = 7.4): 2.798306
• Log P: 2.7988248
• 摩尔折射率: 89.3471 cm^3
• 极化性: 33.651123 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: 0.33
• LOG S: -3.06
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5