3-phenyl-1-[1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 509853
• 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)n(ncc1)CCC
• Canonical SMILES: CCCn1nccc1C(=O)N1CCCC(C1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c1-2-14-24-19(12-13-22-24)21(26)23-15-6-9-18(16-23)20(25)11-10-17-7-4-3-5-8-17/h3-5,7-8,12-13,18H,2,6,9-11,14-16H2,1H3
• InChIKey: IJQCYPOGAGRTLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-1-[1-(1-propyl-1H-pyrazole-5-carbonyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 3-phenyl-1-[1-(2-propylpyrazole-3-carbonyl)piperidin-3-yl]propan-1-one
• 别名: 3-phenyl-1-{1-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}-1-propanone

理论计算性质

JChem

• Acid pKa: 19.653118
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.335968
• LogD (pH = 7.4): 3.3359816
• Log P: 3.3359818
• 摩尔折射率: 114.0852 cm^3
• 极化性: 39.089657 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7