1-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}butan-1-one

• ChemBase编号: 647706
• 分子式: C14H23N3O
• 平均质量: 249.35192
• 单一同位素质量: 249.18411237
• SMILES: c1([nH]nc(c1)C)CN1CCC(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)C1CCN(CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C14H23N3O/c1-3-4-14(18)12-5-7-17(8-6-12)10-13-9-11(2)15-16-13/h9,12H,3-8,10H2,1-2H3,(H,15,16)
• InChIKey: ZHNFJQKSAMRVDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}butan-1-one
• IUPAC传统名: 1-{1-[(5-methyl-2H-pyrazol-3-yl)methyl]piperidin-4-yl}butan-1-one
• 别名: 1-{1-[(3-methyl-1H-pyrazol-5-yl)methyl]piperidin-4-yl}butan-1-one

理论计算性质

JChem

• Acid pKa: 14.609171
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.171402
• LogD (pH = 7.4): 1.6269927
• Log P: 1.8180386
• 摩尔折射率: 73.918 cm^3
• 极化性: 28.178925 Å^3
• 极化表面积: 48.99 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: 1.06
• LOG S: -0.92
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5