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

• ChemBase编号: 738896
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: c1(c(nn(c1)CCC)C)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1cn(nc1C)CCC
• InChI: InChI=1S/C23H36N4O2/c1-5-9-27-16-21(19(3)24-27)15-25-10-11-26(22(17-25)8-12-28)14-20-6-7-23(29-4)18(2)13-20/h6-7,13,16,22,28H,5,8-12,14-15,17H2,1-4H3
• InChIKey: JBBMNCYWBJDTQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(3-methyl-1-propyl-1H-pyrazol-4-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-3-methylphenyl)methyl]-4-[(3-methyl-1-propylpyrazol-4-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methoxy-3-methylbenzyl)-4-[(3-methyl-1-propyl-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): 0.19962482
• LogD (pH = 7.4): 1.9687653
• Log P: 2.7101707
• 摩尔折射率: 130.3632 cm^3
• 极化性: 45.89165 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.59
• LOG S: -2.93
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 6