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

• ChemBase编号: 525492
• 分子式: C15H25ClN4O
• 平均质量: 312.8382
• 单一同位素质量: 312.17168912
• SMILES: c1(c(n(nc1CC)C)Cl)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: CCc1nn(c(c1CN(CCN1CCCCC1=O)C)Cl)C
• InChI: InChI=1S/C15H25ClN4O/c1-4-13-12(15(16)19(3)17-13)11-18(2)9-10-20-8-6-5-7-14(20)21/h4-11H2,1-3H3
• InChIKey: XLMCIZRNFJBVFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43109533
• LogD (pH = 7.4): 1.366124
• Log P: 1.4105744
• 摩尔折射率: 97.315 cm^3
• 极化性: 33.000023 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6