1-ethyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 451061
• 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)CC1)CC)C)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C17H28N4O2/c1-5-20-11-14(7-8-16(20)22)17(23)18-10-9-15-12(3)19-21(6-2)13(15)4/h14H,5-11H2,1-4H3,(H,18,23)
• InChIKey: VPZJPFXKALBBKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.7016535
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.36722687
• LogD (pH = 7.4): 0.36953315
• Log P: 0.36956263
• 摩尔折射率: 102.0698 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.11
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6