1-(2-methoxyethyl)-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 330786
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: n1(ncc(c1)CN(C(=O)C1CN(C(=O)CC1)CCOC)C)c1c(C)cccc1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)N(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C21H28N4O3/c1-16-6-4-5-7-19(16)25-14-17(12-22-25)13-23(2)21(27)18-8-9-20(26)24(15-18)10-11-28-3/h4-7,12,14,18H,8-11,13,15H2,1-3H3
• InChIKey: GUAMIQFIVSAYJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.01
• LOG S: -2.87
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 108.5161 cm^3
• 极化性: 41.80516 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3844031
• LogD (pH = 7.4): 1.384434
• Log P: 1.3844345