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

• ChemBase编号: 690102
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: N1(C(CN(Cc2cc(Cn3nccc3)c(cc2)OC)CC1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCN1CCC(C)C)Cc1ccc(c(c1)Cn1cccn1)OC
• InChI: InChI=1S/C23H36N4O2/c1-19(2)7-11-26-13-12-25(18-22(26)8-14-28)16-20-5-6-23(29-3)21(15-20)17-27-10-4-9-24-27/h4-6,9-10,15,19,22,28H,7-8,11-14,16-18H2,1-3H3
• InChIKey: RLIKPWCLXRAUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}-1-(3-methylbutyl)piperazin-2-yl)ethanol
• 别名: 2-[4-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]-1-(3-methylbutyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48192284
• LogD (pH = 7.4): 1.0242707
• Log P: 2.796967
• 摩尔折射率: 129.8801 cm^3
• 极化性: 46.051712 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.78
• LOG S: -2.11
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 8