2-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-6-methoxyphenol

• ChemBase编号: 595692
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: N1(Cc2c(c(OC)ccc2)O)C(CCn2cncc2)CCCC1
• Canonical SMILES: COc1cccc(c1O)CN1CCCCC1CCn1cncc1
• InChI: InChI=1S/C18H25N3O2/c1-23-17-7-4-5-15(18(17)22)13-21-10-3-2-6-16(21)8-11-20-12-9-19-14-20/h4-5,7,9,12,14,16,22H,2-3,6,8,10-11,13H2,1H3
• InChIKey: SZFSFQKGZQFXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-6-methoxyphenol
• IUPAC传统名: 2-({2-[2-(imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-6-methoxyphenol
• 别名: 2-({2-[2-(1H-imidazol-1-yl)ethyl]piperidin-1-yl}methyl)-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.449134
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4475018
• LogD (pH = 7.4): 0.23275197
• Log P: 1.2033126
• 摩尔折射率: 91.6629 cm^3
• 极化性: 35.305264 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -2.56
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6