1-acetyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 365044
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1n(c(c(c1C)CCNC(=O)C1CN(C(=O)C)CCC1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)C1CCCN(C1)C(=O)C)C
• InChI: InChI=1S/C17H28N4O2/c1-5-21-13(3)16(12(2)19-21)8-9-18-17(23)15-7-6-10-20(11-15)14(4)22/h15H,5-11H2,1-4H3,(H,18,23)
• InChIKey: TZWPGYHOSNCQQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.701858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.18921342
• LogD (pH = 7.4): 0.1915197
• Log P: 0.19154918
• 摩尔折射率: 101.9669 cm^3
• 极化性: 34.380844 Å^3
• 极化表面积: 67.23 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: 0.57
• LOG S: -2.02
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5