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

• ChemBase编号: 853930
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: c1(C(=O)N2CCC(CC2)(C(=O)C)c2ccccc2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-3-7-18-17(14-21-22-18)19(25)23-12-10-20(11-13-23,15(2)24)16-8-5-4-6-9-16/h4-6,8-9,14H,3,7,10-13H2,1-2H3,(H,21,22)
• InChIKey: QNTPJKUAEYQCOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.47278
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9443014
• LogD (pH = 7.4): 2.944413
• Log P: 2.9444513
• 摩尔折射率: 98.9656 cm^3
• 极化性: 37.245583 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: 2.4
• LOG S: -3.73
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5