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

• ChemBase编号: 362680
• 分子式: C22H31N3O
• 平均质量: 353.50104
• 单一同位素质量: 353.24671263
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H31N3O/c26-14-10-21-17-24(12-13-25(21)20-7-2-1-3-8-20)16-19-6-4-5-18-15-23-11-9-22(18)19/h4-6,9,11,15,20-21,26H,1-3,7-8,10,12-14,16-17H2
• InChIKey: XAJMYAAMLYAYRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-cyclohexyl-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-cyclohexyl-4-(isoquinolin-5-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[1-cyclohexyl-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): -0.7365985
• LogD (pH = 7.4): 0.6185977
• Log P: 2.762462
• 摩尔折射率: 106.7862 cm^3
• 极化性: 43.15907 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: 3.61
• LOG S: -2.0
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 5