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

• ChemBase编号: 468908
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)C1CCN(CC1)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C22H32N4O/c1-24-10-6-20(7-11-24)26-13-12-25(17-21(26)8-14-27)16-19-4-2-3-18-15-23-9-5-22(18)19/h2-5,9,15,20-21,27H,6-8,10-14,16-17H2,1H3
• InChIKey: PUJNROGAXNRZDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.9399214
• LogD (pH = 7.4): -1.707004
• Log P: 0.9899974
• 摩尔折射率: 111.2231 cm^3
• 极化性: 44.67813 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 1.73
• LOG S: -0.46
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 5