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

• ChemBase编号: 419940
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(c(nn(c1)C)C)CNC(=O)C1CN(C(=O)CC1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1cn(nc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-15-18(13-24(2)23-15)12-22-21(27)17-6-9-20(26)25(14-17)11-10-16-4-7-19(28-3)8-5-16/h4-5,7-8,13,17H,6,9-12,14H2,1-3H3,(H,22,27)
• InChIKey: QGHBFQSPMQQFGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.272466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.022479
• LogD (pH = 7.4): 1.0231783
• Log P: 1.0231873
• 摩尔折射率: 118.4987 cm^3
• 极化性: 41.041115 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.66
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6