2-methoxy-6-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}phenol

• ChemBase编号: 766207
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: N1(c2ncccc2C)CCN(Cc2c(c(OC)ccc2)O)CC1
• Canonical SMILES: COc1cccc(c1O)CN1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C18H23N3O2/c1-14-5-4-8-19-18(14)21-11-9-20(10-12-21)13-15-6-3-7-16(23-2)17(15)22/h3-8,22H,9-13H2,1-2H3
• InChIKey: PVZNVOLRWQCKLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-6-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-methoxy-6-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}phenol
• 别名: 2-methoxy-6-{[4-(3-methylpyridin-2-yl)piperazin-1-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.241359
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33854222
• LogD (pH = 7.4): 2.4431767
• Log P: 2.820141
• 摩尔折射率: 92.7912 cm^3
• 极化性: 35.05343 Å^3
• 极化表面积: 48.83 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: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.18
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4