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

• ChemBase编号: 496987
• 分子式: C24H30N4O2
• 平均质量: 406.5206
• 单一同位素质量: 406.23687622
• SMILES: N1(C(CN(Cc2ccc(n3nccc3)cc2)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H30N4O2/c1-30-24-5-2-4-21(16-24)18-27-14-13-26(19-23(27)10-15-29)17-20-6-8-22(9-7-20)28-12-3-11-25-28/h2-9,11-12,16,23,29H,10,13-15,17-19H2,1H3
• InChIKey: VFONBSLQACUBKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-4-[4-(1H-pyrazol-1-yl)benzyl]-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): 0.08641656
• LogD (pH = 7.4): 1.8559886
• Log P: 2.8440073
• 摩尔折射率: 120.9162 cm^3
• 极化性: 47.21056 Å^3
• 极化表面积: 53.76 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: 6
• 质子供体: 1
• Log P: 3.75
• LOG S: -2.07
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7