1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-N,N-diethylpiperidine-3-carboxamide

• ChemBase编号: 592547
• 分子式: C16H28N4O
• 平均质量: 292.41972
• 单一同位素质量: 292.22631154
• SMILES: c1(n(ncc1C)C)CN1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1c(C)cnn1C)CC
• InChI: InChI=1S/C16H28N4O/c1-5-20(6-2)16(21)14-8-7-9-19(11-14)12-15-13(3)10-17-18(15)4/h10,14H,5-9,11-12H2,1-4H3
• InChIKey: QXAYOBJERCKRGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-N,N-diethylpiperidine-3-carboxamide
• IUPAC传统名: 1-[(2,4-dimethylpyrazol-3-yl)methyl]-N,N-diethylpiperidine-3-carboxamide
• 别名: 1-[(1,4-dimethyl-1H-pyrazol-5-yl)methyl]-N,N-diethylpiperidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4094535
• LogD (pH = 7.4): 0.3582057
• Log P: 1.3589687
• 摩尔折射率: 97.7635 cm^3
• 极化性: 32.92052 Å^3
• 极化表面积: 41.37 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: 0.85
• LOG S: -2.06
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5