{4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanol

• ChemBase编号: 90549
• 分子式: C14H22N2O
• 平均质量: 234.33728
• 单一同位素质量: 234.17321333
• SMILES: OCc1ccc(cc1)CN1CCN(CCC1)C
• Canonical SMILES: OCc1ccc(cc1)CN1CCCN(CC1)C
• InChI: InChI=1S/C14H22N2O/c1-15-7-2-8-16(10-9-15)11-13-3-5-14(12-17)6-4-13/h3-6,17H,2,7-12H2,1H3
• InChIKey: YQUWAYPNHCWYNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanol
• IUPAC传统名: {4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl}methanol
• 别名: {4-[(4-Methylperhydro-1,4-diazepin-1-yl)methyl]phenyl}methanol; 4-(4-Methylhomopiperazin-1-yl)methylbenzyl alcohol; {4-[(4-methylperhydro-1,4-diazepin-1-yl)methyl]phenyl}methanol

登记号

• CAS号: 884507-50-0
• MDL号: MFCD09064973
• PubChem SID: 162077346
• PubChem CID: 24229552

理论计算性质

• Acid pKa: 15.004934
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.5138512
• LogD (pH = 7.4): -0.9668058
• Log P: 1.0543722
• 摩尔折射率: 72.3321 cm^3
• 极化性: 28.015646 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 190-200°C/2mm

安全信息

• 保存注意事项: Corrosive

产品相关信息

• 纯度: 97%