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

• ChemBase编号: 424606
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(n(nc2)C)C)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1cnn(c1C)C
• InChI: InChI=1S/C20H26N4O3/c1-14-17(11-22-23(14)2)10-21-20(26)16-8-9-19(25)24(13-16)12-15-6-4-5-7-18(15)27-3/h4-7,11,16H,8-10,12-13H2,1-3H3,(H,21,26)
• InChIKey: WMCINMQOEPVITO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.22965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8024775
• LogD (pH = 7.4): 0.80271417
• Log P: 0.8027172
• 摩尔折射率: 114.3019 cm^3
• 极化性: 39.20343 Å^3
• 极化表面积: 76.46 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: 5
• 质子供体: 1
• Log P: 0.69
• LOG S: -3.65
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5