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

• ChemBase编号: 318163
• 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)N(CCc2c[nH]nc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C21H28N4O3/c1-24(11-9-17-13-22-23-14-17)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,22,23)
• InChIKey: OQGRGSCLLNGVKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.295594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2803371
• LogD (pH = 7.4): 1.2804765
• Log P: 1.2804782
• 摩尔折射率: 108.3429 cm^3
• 极化性: 41.20127 Å^3
• 极化表面积: 78.53 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: 4
• 质子供体: 1
• Log P: 1.41
• LOG S: -2.94
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 7