1-(2-{[(4-chloro-3-methyl-1H-pyrazol-5-yl)methyl](methyl)amino}ethyl)piperidin-2-one

• ChemBase编号: 583193
• 分子式: C13H21ClN4O
• 平均质量: 284.78504
• 单一同位素质量: 284.14038899
• SMILES: c1(c(c(n[nH]1)C)Cl)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: CN(Cc1[nH]nc(c1Cl)C)CCN1CCCCC1=O
• InChI: InChI=1S/C13H21ClN4O/c1-10-13(14)11(16-15-10)9-17(2)7-8-18-6-4-3-5-12(18)19/h3-9H2,1-2H3,(H,15,16)
• InChIKey: YIJRZCOYPLHVJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743567
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23349667
• LogD (pH = 7.4): 0.7772868
• Log P: 0.79135305
• 摩尔折射率: 77.3485 cm^3
• 极化性: 29.407377 Å^3
• 极化表面积: 52.23 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: 1.84
• LOG S: -2.85
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5