5-[3-(2-methylphenyl)piperidine-1-carbonyl]pyrazin-2-ol

• ChemBase编号: 536305
• 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(c2c(C)cccc2)CCC1
• Canonical SMILES: Oc1cnc(cn1)C(=O)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C17H19N3O2/c1-12-5-2-3-7-14(12)13-6-4-8-20(11-13)17(22)15-9-19-16(21)10-18-15/h2-3,5,7,9-10,13H,4,6,8,11H2,1H3,(H,19,21)
• InChIKey: KXZWNUBZKKMQHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(2-methylphenyl)piperidine-1-carbonyl]pyrazin-2-ol
• IUPAC传统名: 5-[3-(2-methylphenyl)piperidine-1-carbonyl]pyrazin-2-ol
• 别名: 5-{[3-(2-methylphenyl)-1-piperidinyl]carbonyl}-2-pyrazinol

理论计算性质

JChem

• Acid pKa: 9.695714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3751729
• LogD (pH = 7.4): 2.3730397
• Log P: 2.3752003
• 摩尔折射率: 84.2882 cm^3
• 极化性: 31.82616 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: 1.54
• LOG S: -2.68
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 2