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

• ChemBase编号: 857411
• 分子式: C21H25N3OS
• 平均质量: 367.5077
• 单一同位素质量: 367.17183344
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)Cc1cscc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C21H25N3OS/c25-10-5-20-15-23(8-9-24(20)13-17-6-11-26-16-17)14-19-3-1-2-18-12-22-7-4-21(18)19/h1-4,6-7,11-12,16,20,25H,5,8-10,13-15H2
• InChIKey: QOZPJUKJBKXFQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(isoquinolin-5-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(isoquinolin-5-ylmethyl)-1-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(5-isoquinolinylmethyl)-1-(3-thienylmethyl)-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): -0.45364258
• LogD (pH = 7.4): 1.3596898
• Log P: 2.4681063
• 摩尔折射率: 107.4904 cm^3
• 极化性: 42.88109 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: 3.1
• LOG S: -1.68
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6