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

• ChemBase编号: 491488
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(cn(nc1)C)CN1CC(N(Cc2cc(OC)ccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C19H28N4O2/c1-21-12-17(11-20-21)13-22-7-8-23(18(15-22)6-9-24)14-16-4-3-5-19(10-16)25-2/h3-5,10-12,18,24H,6-9,13-15H2,1-2H3
• InChIKey: KAJSOYMYGBCLFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(1-methyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-[(1-methylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-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: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1955647
• LogD (pH = 7.4): 0.5566763
• Log P: 1.1860489
• 摩尔折射率: 111.4579 cm^3
• 极化性: 38.67829 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.04
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6