2-[4-(isoquinolin-5-ylmethyl)-1-(propan-2-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 435222
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C19H27N3O/c1-15(2)22-10-9-21(14-18(22)7-11-23)13-17-5-3-4-16-12-20-8-6-19(16)17/h3-6,8,12,15,18,23H,7,9-11,13-14H2,1-2H3
• InChIKey: CJZHIHOOFIDSNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(isoquinolin-5-ylmethyl)-1-(propan-2-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-isopropyl-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-isopropyl-4-(5-isoquinolinylmethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5688436
• LogD (pH = 7.4): 0.09262062
• Log P: 1.7365743
• 摩尔折射率: 94.9394 cm^3
• 极化性: 38.36047 Å^3
• 极化表面积: 39.6 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: 2.6
• LOG S: -0.9
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4