2-(4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-[1-(propan-2-yl)piperidin-4-yl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 673326
• 分子式: C26H41N5O
• 平均质量: 439.63664
• 单一同位素质量: 439.33111096
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(N(CC1)C1CCN(CC1)C(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C(C)C)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C26H41N5O/c1-19(2)30-10-7-23(8-11-30)31-13-12-29(18-24(31)9-14-32)17-22-16-27-28-26(22)25-15-20(3)5-6-21(25)4/h5-6,15-16,19,23-24,32H,7-14,17-18H2,1-4H3,(H,27,28)
• InChIKey: NOESCTQIRDAMOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2,5-dimethylphenyl)-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-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(1-isopropylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-{[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(1-isopropyl-4-piperidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.470971
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.537685
• LogD (pH = 7.4): 0.47082406
• Log P: 3.3556786
• 摩尔折射率: 134.6312 cm^3
• 极化性: 53.02924 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: 3.49
• LOG S: -2.31
• 极化表面积: 58.63 Å^2
• 可自由旋转的化学键: 6