2-{1-[(4-fluorophenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 757714
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: c1(cn(nc1)C)CN1CC(N(Cc2ccc(F)cc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)Cc1cnn(c1)C
• InChI: InChI=1S/C18H25FN4O/c1-21-11-16(10-20-21)12-22-7-8-23(18(14-22)6-9-24)13-15-2-4-17(19)5-3-15/h2-5,10-11,18,24H,6-9,12-14H2,1H3
• InChIKey: HTCKGLGGFRNLLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-fluorophenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-fluorophenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-fluorobenzyl)-4-[(1-methyl-1H-pyrazol-4-yl)methyl]-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): -0.72255576
• LogD (pH = 7.4): 0.9909035
• Log P: 1.4864221
• 摩尔折射率: 105.2111 cm^3
• 极化性: 35.816296 Å^3
• 极化表面积: 44.53 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -1.54
• 极化表面积: 44.53 Å^2
• 可自由旋转的化学键: 6