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

• ChemBase编号: 525321
• 分子式: C24H36FN5O
• 平均质量: 429.5739432
• 单一同位素质量: 429.29038902
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C24H36FN5O/c1-18(2)29-9-6-22(7-10-29)30-12-11-28(17-23(30)8-13-31)16-20-15-26-27-24(20)19-4-3-5-21(25)14-19/h3-5,14-15,18,22-23,31H,6-13,16-17H2,1-2H3,(H,26,27)
• InChIKey: RDFIFFDQLWHNHH-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-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.403541
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.309542
• LogD (pH = 7.4): -0.31552634
• Log P: 2.4715376
• 摩尔折射率: 124.7652 cm^3
• 极化性: 49.102543 Å^3
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.98
• LOG S: -1.76
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6