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

• ChemBase编号: 383944
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(CN(C(=O)C2CN(C(=O)CC2)CCc2ccc(cc2)OC)C)c([nH]nc1C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C22H30N4O3/c1-15-20(16(2)24-23-15)14-25(3)22(28)18-7-10-21(27)26(13-18)12-11-17-5-8-19(29-4)9-6-17/h5-6,8-9,18H,7,10-14H2,1-4H3,(H,23,24)
• InChIKey: SMJZLQIUHRRTDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.042766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3199298
• LogD (pH = 7.4): 1.322713
• Log P: 1.3227485
• 摩尔折射率: 113.3291 cm^3
• 极化性: 42.881073 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: 1.7
• LOG S: -3.41
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 6