[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(2-methylpiperidin-1-yl)ethyl]amine

• ChemBase编号: 382553
• 分子式: C15H27ClN4
• 平均质量: 298.85468
• 单一同位素质量: 298.19242456
• SMILES: c1(c(n(nc1C)C)Cl)CN(CCN1C(C)CCCC1)C
• Canonical SMILES: CN(Cc1c(C)nn(c1Cl)C)CCN1CCCCC1C
• InChI: InChI=1S/C15H27ClN4/c1-12-7-5-6-8-20(12)10-9-18(3)11-14-13(2)17-19(4)15(14)16/h12H,5-11H2,1-4H3
• InChIKey: BEQHSTBHQXESEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[2-(2-methylpiperidin-1-yl)ethyl]amine
• IUPAC传统名: [(5-chloro-1,3-dimethylpyrazol-4-yl)methyl](methyl)[2-(2-methylpiperidin-1-yl)ethyl]amine
• 别名: N-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(2-methylpiperidin-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2951932
• LogD (pH = 7.4): 0.050165374
• Log P: 2.0785139
• 摩尔折射率: 97.4814 cm^3
• 极化性: 33.296772 Å^3
• 极化表面积: 24.3 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: 0
• Log P: 3.28
• LOG S: -3.17
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5