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

• ChemBase编号: 408442
• 分子式: C24H36FN5O
• 平均质量: 429.5739432
• 单一同位素质量: 429.29038902
• SMILES: n1(ncc(c1)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO)c1cc(F)ccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cnn(c1)c1cccc(c1)F
• InChI: InChI=1S/C24H36FN5O/c1-19(2)28-9-6-22(7-10-28)29-12-11-27(18-24(29)8-13-31)16-20-15-26-30(17-20)23-5-3-4-21(25)14-23/h3-5,14-15,17,19,22,24,31H,6-13,16,18H2,1-2H3
• InChIKey: OBXHTDVNGCVLDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[1-(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-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.108127
• LogD (pH = 7.4): -0.23676056
• Log P: 2.2200966
• 摩尔折射率: 124.6753 cm^3
• 极化性: 48.418945 Å^3
• 极化表面积: 47.77 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: 6
• 质子供体: 1
• Log P: 3.29
• LOG S: -2.37
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6