2-{1-[(4-methylphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 672742
• 分子式: C19H30N2O2
• 平均质量: 318.4537
• 单一同位素质量: 318.23072821
• SMILES: N1(C(CN(CC1)C1CCOCC1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)C1CCOCC1
• InChI: InChI=1S/C19H30N2O2/c1-16-2-4-17(5-3-16)14-20-9-10-21(15-19(20)6-11-22)18-7-12-23-13-8-18/h2-5,18-19,22H,6-15H2,1H3
• InChIKey: AJCHBOPBFNXIGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methylphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methylphenyl)methyl]-4-(oxan-4-yl)piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methylbenzyl)-4-(tetrahydro-2H-pyran-4-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5532345
• LogD (pH = 7.4): 0.02650812
• Log P: 1.6659944
• 摩尔折射率: 94.9954 cm^3
• 极化性: 37.10361 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 1.98
• LOG S: -1.15
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 5