2-{1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol

• ChemBase编号: 318911
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: N1(C(CN(Cc2c3c(cncc3)ccc2)CC1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)F)F)Cc1cccc2c1ccnc2
• InChI: InChI=1S/C23H25F2N3O/c24-22-5-4-17(12-23(22)25)14-28-10-9-27(16-20(28)7-11-29)15-19-3-1-2-18-13-26-8-6-21(18)19/h1-6,8,12-13,20,29H,7,9-11,14-16H2
• InChIKey: DUBUOPIHLUMKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-(isoquinolin-5-ylmethyl)piperazin-2-yl}ethanol
• 别名: 2-[1-(3,4-difluorobenzyl)-4-(5-isoquinolinylmethyl)-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): 0.1740002
• LogD (pH = 7.4): 1.9762154
• Log P: 2.9730682
• 摩尔折射率: 110.8174 cm^3
• 极化性: 43.49436 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: 3.67
• LOG S: -2.48
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 6