2-{2-[(4-methyl-3-phenylpiperazin-1-yl)methyl]phenoxy}ethan-1-ol

• ChemBase编号: 821498
• 分子式: C20H26N2O2
• 平均质量: 326.43264
• 单一同位素质量: 326.19942808
• SMILES: N1(C(CN(Cc2c(OCCO)cccc2)CC1)c1ccccc1)C
• Canonical SMILES: OCCOc1ccccc1CN1CCN(C(C1)c1ccccc1)C
• InChI: InChI=1S/C20H26N2O2/c1-21-11-12-22(16-19(21)17-7-3-2-4-8-17)15-18-9-5-6-10-20(18)24-14-13-23/h2-10,19,23H,11-16H2,1H3
• InChIKey: SVDXPRZLVLFWBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(4-methyl-3-phenylpiperazin-1-yl)methyl]phenoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[(4-methyl-3-phenylpiperazin-1-yl)methyl]phenoxy}ethanol
• 别名: 2-{2-[(4-methyl-3-phenylpiperazin-1-yl)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.09987348
• LogD (pH = 7.4): 1.6652575
• Log P: 2.698229
• 摩尔折射率: 97.6891 cm^3
• 极化性: 38.29186 Å^3
• 极化表面积: 35.94 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: 1.46
• LOG S: -1.82
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6