2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 424062
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: N1(Cc2c(cc(cc2)OC)F)C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1F)OC)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C24H28FN3O2/c1-30-22-6-5-20(24(25)13-22)16-28-11-10-27(17-21(28)8-12-29)15-19-4-2-3-18-14-26-9-7-23(18)19/h2-7,9,13-14,21,29H,8,10-12,15-17H2,1H3
• InChIKey: NTAUDUIGGWPOHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921743
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.07966233
• LogD (pH = 7.4): 1.7283363
• Log P: 2.6726952
• 摩尔折射率: 117.0642 cm^3
• 极化性: 46.374462 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -1.66
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 6