[2-({4-[(2-aminopyridin-3-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

• ChemBase编号: 649911
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(c(nccc1)N)CN1CCN(Cc2c(CO)cccc2)CC1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)Cc1cccnc1N
• InChI: InChI=1S/C18H24N4O/c19-18-16(6-3-7-20-18)13-22-10-8-21(9-11-22)12-15-4-1-2-5-17(15)14-23/h1-7,23H,8-14H2,(H2,19,20)
• InChIKey: GVCMODMPHNLUGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-({4-[(2-aminopyridin-3-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [2-({4-[(2-aminopyridin-3-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol
• 别名: [2-({4-[(2-aminopyridin-3-yl)methyl]piperazin-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.946132
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1941282
• LogD (pH = 7.4): 0.70295733
• Log P: 1.2667446
• 摩尔折射率: 94.9363 cm^3
• 极化性: 35.997013 Å^3
• 极化表面积: 65.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.16
• LOG S: -0.33
• 极化表面积: 65.62 Å^2
• 可自由旋转的化学键: 5