2-(4-{[3-(benzyloxy)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol

• ChemBase编号: 623753
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(CN(Cc2cc(OCc3ccccc3)ccc2)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1)OCc1ccccc1
• InChI: InChI=1S/C21H28N2O2/c1-22-11-12-23(16-20(22)10-13-24)15-19-8-5-9-21(14-19)25-17-18-6-3-2-4-7-18/h2-9,14,20,24H,10-13,15-17H2,1H3
• InChIKey: NMYICTCICSAGAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(benzyloxy)phenyl]methyl}-1-methylpiperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(benzyloxy)phenyl]methyl}-1-methylpiperazin-2-yl)ethanol
• 别名: 2-{4-[3-(benzyloxy)benzyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.025132518
• LogD (pH = 7.4): 1.7415754
• Log P: 2.7581887
• 摩尔折射率: 102.5545 cm^3
• 极化性: 40.13582 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.77
• LOG S: -1.22
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7