4-(3,6-dimethylpyrazin-2-yl)-2-{[3-(hydroxymethyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 349079
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(nc(cnc1C)C)c1cc(CN2CC(CO)CCC2)c(cc1)O
• Canonical SMILES: OCC1CCCN(C1)Cc1cc(ccc1O)c1nc(C)cnc1C
• InChI: InChI=1S/C19H25N3O2/c1-13-9-20-14(2)19(21-13)16-5-6-18(24)17(8-16)11-22-7-3-4-15(10-22)12-23/h5-6,8-9,15,23-24H,3-4,7,10-12H2,1-2H3
• InChIKey: PCVGLMCAGAXZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-2-{[3-(hydroxymethyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-2-{[3-(hydroxymethyl)piperidin-1-yl]methyl}phenol
• 别名: 4-(3,6-dimethyl-2-pyrazinyl)-2-{[3-(hydroxymethyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.4676843
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7639091
• LogD (pH = 7.4): -0.31513163
• Log P: -0.021658294
• 摩尔折射率: 94.6585 cm^3
• 极化性: 37.93539 Å^3
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 4