2-{1-[(3,4-difluorophenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 412473
• 分子式: C19H26F2N4O
• 平均质量: 364.4327464
• 单一同位素质量: 364.20746791
• SMILES: N1(C(CN(CC1)CCCn1nccc1)CCO)Cc1cc(c(cc1)F)F
• Canonical SMILES: OCCC1CN(CCCn2cccn2)CCN1Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C19H26F2N4O/c20-18-4-3-16(13-19(18)21)14-24-11-10-23(15-17(24)5-12-26)7-2-9-25-8-1-6-22-25/h1,3-4,6,8,13,17,26H,2,5,7,9-12,14-15H2
• InChIKey: JIDMCEOIUDREEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[3-(1H-pyrazol-1-yl)propyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3,4-difluorophenyl)methyl]-4-[3-(pyrazol-1-yl)propyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3,4-difluorobenzyl)-4-[3-(1H-pyrazol-1-yl)propyl]-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): -1.1349466
• LogD (pH = 7.4): 0.61077666
• Log P: 1.7663316
• 摩尔折射率: 109.7693 cm^3
• 极化性: 37.35058 Å^3
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.65
• LOG S: -2.16
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 8