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

• ChemBase编号: 683087
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(C(=O)N2CC(C(=O)CCc3ccccc3)CCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-2-7-19-18(14-22-23-19)21(26)24-13-6-10-17(15-24)20(25)12-11-16-8-4-3-5-9-16/h3-5,8-9,14,17H,2,6-7,10-13,15H2,1H3,(H,22,23)
• InChIKey: KAOQFUJJTOXYNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.469533
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.689299
• LogD (pH = 7.4): 3.6894104
• Log P: 3.689449
• 摩尔折射率: 103.5385 cm^3
• 极化性: 39.088543 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 7