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

• ChemBase编号: 585812
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: N1(C(CN(Cc2c(cc(n3nccc3)cc2)C)CC1)CCO)Cc1cc(OC)ccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(c1)OC)Cc1ccc(cc1C)n1cccn1
• InChI: InChI=1S/C25H32N4O2/c1-20-15-23(29-11-4-10-26-29)8-7-22(20)18-27-12-13-28(24(19-27)9-14-30)17-21-5-3-6-25(16-21)31-2/h3-8,10-11,15-16,24,30H,9,12-14,17-19H2,1-2H3
• InChIKey: FCHUTMMZICIQPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(3-methoxyphenyl)methyl]-4-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}piperazin-2-yl}ethanol
• 别名: 2-{1-(3-methoxybenzyl)-4-[2-methyl-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): 0.465882
• LogD (pH = 7.4): 2.2147954
• Log P: 3.3574288
• 摩尔折射率: 125.9574 cm^3
• 极化性: 48.976635 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: 4.2
• LOG S: -2.89
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 7