1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 780715
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: N1(C(=O)CCC(C(=O)NCc2ncncc2)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1ccncn1
• InChI: InChI=1S/C20H24N4O3/c1-27-18-5-2-15(3-6-18)9-11-24-13-16(4-7-19(24)25)20(26)22-12-17-8-10-21-14-23-17/h2-3,5-6,8,10,14,16H,4,7,9,11-13H2,1H3,(H,22,26)
• InChIKey: HZECTFPQONMWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(pyrimidin-4-ylmethyl)piperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-6-oxo-N-(4-pyrimidinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.825725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.62189543
• LogD (pH = 7.4): 0.62191814
• Log P: 0.62191856
• 摩尔折射率: 101.1459 cm^3
• 极化性: 38.923786 Å^3
• 极化表面积: 84.42 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: -0.09
• LOG S: -3.12
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7