1-[2-(4-methoxyphenyl)ethyl]-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 444963
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: N1(C(=O)CCC(C(=O)NCCc2cn(nc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCCc1cnn(c1)C
• InChI: InChI=1S/C21H28N4O3/c1-24-14-17(13-23-24)9-11-22-21(27)18-5-8-20(26)25(15-18)12-10-16-3-6-19(28-2)7-4-16/h3-4,6-7,13-14,18H,5,8-12,15H2,1-2H3,(H,22,27)
• InChIKey: GNXGSLIIIRPOCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.45145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1803762
• LogD (pH = 7.4): 1.180477
• Log P: 1.1804783
• 摩尔折射率: 118.6622 cm^3
• 极化性: 41.121758 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.04
• LOG S: -3.69
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7