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

• ChemBase编号: 450147
• 分子式: C17H28N4O3
• 平均质量: 336.42922
• 单一同位素质量: 336.21614078
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)C1CN(C(=O)CC1)CCOC)C
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C17H28N4O3/c1-12-15(13(2)19-18-12)7-8-20(3)17(23)14-5-6-16(22)21(11-14)9-10-24-4/h14H,5-11H2,1-4H3,(H,18,19)
• InChIKey: PRWSCLKPQAOQBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.186696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29442182
• LogD (pH = 7.4): -0.29107165
• Log P: -0.29102877
• 摩尔折射率: 93.2968 cm^3
• 极化性: 35.177284 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.03
• LOG S: -2.25
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6