2-[4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 407225
• 分子式: C21H29N3O
• 平均质量: 339.47446
• 单一同位素质量: 339.23106256
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)CC=C(C)C
• Canonical SMILES: OCCC1CN(CCN1CC=C(C)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H29N3O/c1-17(2)7-10-24-12-11-23(16-20(24)8-13-25)15-19-5-3-4-18-14-22-9-6-21(18)19/h3-7,9,14,20,25H,8,10-13,15-16H2,1-2H3
• InChIKey: LOIIRFMZRREDFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(isoquinolin-5-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
• 别名: 2-[4-(5-isoquinolinylmethyl)-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.77012783
• LogD (pH = 7.4): 0.99761
• Log P: 2.3244374
• 摩尔折射率: 104.8902 cm^3
• 极化性: 41.821884 Å^3
• 极化表面积: 39.6 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: 3.47
• LOG S: -1.76
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6