2-(4-methoxy-3-methylphenyl)-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 568355
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(C(=O)N2CCCCC2)nc(c2cc(c(cc2)OC)C)cnc1
• Canonical SMILES: COc1ccc(cc1C)c1cncc(n1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H21N3O2/c1-13-10-14(6-7-17(13)23-2)15-11-19-12-16(20-15)18(22)21-8-4-3-5-9-21/h6-7,10-12H,3-5,8-9H2,1-2H3
• InChIKey: QFGSLKVQVHZRNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-(4-methoxy-3-methylphenyl)-6-(piperidin-1-ylcarbonyl)pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4609354
• LogD (pH = 7.4): 2.4609356
• Log P: 2.4609356
• 摩尔折射率: 88.6546 cm^3
• 极化性: 35.08995 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.39
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3