5-(3-methyl-3-phenylpiperidine-1-carbonyl)pyrazin-2-ol

• ChemBase编号: 767295
• 分子式: C17H19N3O2
• 平均质量: 297.35166
• 单一同位素质量: 297.14772686
• SMILES: N1(C(=O)c2ncc(nc2)O)CC(c2ccccc2)(CCC1)C
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C17H19N3O2/c1-17(13-6-3-2-4-7-13)8-5-9-20(12-17)16(22)14-10-19-15(21)11-18-14/h2-4,6-7,10-11H,5,8-9,12H2,1H3,(H,19,21)
• InChIKey: RPPFKBCBCLSPCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methyl-3-phenylpiperidine-1-carbonyl)pyrazin-2-ol
• IUPAC传统名: 5-(3-methyl-3-phenylpiperidine-1-carbonyl)pyrazin-2-ol
• 别名: 5-[(3-methyl-3-phenylpiperidin-1-yl)carbonyl]pyrazin-2-ol

理论计算性质

JChem

• Acid pKa: 9.695498
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2397525
• LogD (pH = 7.4): 2.2376182
• Log P: 2.2397797
• 摩尔折射率: 83.6451 cm^3
• 极化性: 31.902037 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.62
• LOG S: -4.08
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2