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

• ChemBase编号: 605487
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: c1(N2CCN(Cc3cc(OCCO)ccc3)CC2)c2c(ccn1)cccc2
• Canonical SMILES: OCCOc1cccc(c1)CN1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C22H25N3O2/c26-14-15-27-20-6-3-4-18(16-20)17-24-10-12-25(13-11-24)22-21-7-2-1-5-19(21)8-9-23-22/h1-9,16,26H,10-15,17H2
• InChIKey: WXDZLYIBAQIAEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.102173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.78061265
• LogD (pH = 7.4): 2.7592013
• Log P: 3.171371
• 摩尔折射率: 108.5116 cm^3
• 极化性: 42.68519 Å^3
• 极化表面积: 48.83 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: 2.59
• LOG S: -3.05
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6