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

• ChemBase编号: 397872
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)Cc1oc(cc1)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H27N3O2/c1-17-5-6-21(27-17)16-25-11-10-24(15-20(25)8-12-26)14-19-4-2-3-18-13-23-9-7-22(18)19/h2-7,9,13,20,26H,8,10-12,14-16H2,1H3
• InChIKey: NSOQJDZPBIMCFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(isoquinolin-5-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(isoquinolin-5-ylmethyl)-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
• 别名: 2-{4-(5-isoquinolinylmethyl)-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.83570963
• LogD (pH = 7.4): 0.9953828
• Log P: 1.9474723
• 摩尔折射率: 107.9252 cm^3
• 极化性: 42.861267 Å^3
• 极化表面积: 52.74 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: 5
• 质子供体: 1
• Log P: 3.13
• LOG S: -1.8
• 极化表面积: 52.74 Å^2
• 可自由旋转的化学键: 6