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

• ChemBase编号: 504137
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H26FN3O/c24-21-6-4-18(5-7-21)15-27-12-11-26(17-22(27)9-13-28)16-20-3-1-2-19-14-25-10-8-23(19)20/h1-8,10,14,22,28H,9,11-13,15-17H2
• InChIKey: ASXSVPUGQUBXOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.6
• LOG S: -2.16

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.921743
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06692914
• LogD (pH = 7.4): 1.7319114
• Log P: 2.8303664
• 摩尔折射率: 110.601 cm^3
• 极化性: 43.87426 Å^3
• 极化表面积: 39.6 Å^2