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

• ChemBase编号: 345444
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: N1(Cc2c(CO)cccc2)CCN(Cc2cc(OCCO)ccc2)CC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCN(CC1)Cc1ccccc1CO
• InChI: InChI=1S/C21H28N2O3/c24-12-13-26-21-7-3-4-18(14-21)15-22-8-10-23(11-9-22)16-19-5-1-2-6-20(19)17-25/h1-7,14,24-25H,8-13,15-17H2
• InChIKey: AXUHNISNBITOPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.716151
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5973096
• LogD (pH = 7.4): 1.1673089
• Log P: 1.8711122
• 摩尔折射率: 104.8348 cm^3
• 极化性: 40.729206 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.38
• LOG S: -1.12
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8