1-(2-methoxyethyl)-6-oxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 465141
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: N1(C(=O)CCC(C(=O)NCCc2nc(c3ccccc3)ccn2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C21H26N4O3/c1-28-14-13-25-15-17(7-8-20(25)26)21(27)23-12-10-19-22-11-9-18(24-19)16-5-3-2-4-6-16/h2-6,9,11,17H,7-8,10,12-15H2,1H3,(H,23,27)
• InChIKey: LQJAYSMKRRQMOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-[2-(4-phenylpyrimidin-2-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[2-(4-phenyl-2-pyrimidinyl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.484977
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3274873
• LogD (pH = 7.4): 1.3275363
• Log P: 1.327537
• 摩尔折射率: 105.8551 cm^3
• 极化性: 42.122715 Å^3
• 极化表面积: 84.42 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: 5
• 质子供体: 1
• Log P: 0.98
• LOG S: -3.12
• 极化表面积: 84.42 Å^2
• 可自由旋转的化学键: 7