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

• ChemBase编号: 332339
• 分子式: C25H31FN4O2
• 平均质量: 438.5376432
• 单一同位素质量: 438.24310447
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(N(Cc2cc(c(cc2)OC)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(c(c1)C)OC)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C25H31FN4O2/c1-18-12-19(6-7-24(18)32-2)15-30-10-9-29(17-23(30)8-11-31)16-21-14-27-28-25(21)20-4-3-5-22(26)13-20/h3-7,12-14,23,31H,8-11,15-17H2,1-2H3,(H,27,28)
• InChIKey: XLVYXBDWDWIEFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0393039
• LogD (pH = 7.4): 2.8122313
• Log P: 3.751572
• 摩尔折射率: 126.2637 cm^3
• 极化性: 49.284874 Å^3
• 极化表面积: 64.62 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: 5
• 质子供体: 2
• Log P: 4.28
• LOG S: -3.04
• 极化表面积: 64.62 Å^2
• 可自由旋转的化学键: 7