2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 460397
• 分子式: C24H36FN5O
• 平均质量: 429.5739432
• 单一同位素质量: 429.29038902
• SMILES: N1(C(CN(Cc2c(n3nccc3)ccc(c2)F)CC1)CCO)C1CCN(CC1)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1cc(F)ccc1n1cccn1
• InChI: InChI=1S/C24H36FN5O/c1-19(2)28-11-6-22(7-12-28)29-14-13-27(18-23(29)8-15-31)17-20-16-21(25)4-5-24(20)30-10-3-9-26-30/h3-5,9-10,16,19,22-23,31H,6-8,11-15,17-18H2,1-2H3
• InChIKey: WASICJVHTNXEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-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): -3.3088307
• LogD (pH = 7.4): -0.37435466
• Log P: 2.2200966
• 摩尔折射率: 124.6753 cm^3
• 极化性: 48.417175 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: -2.02
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6