2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 836287
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(N(CC1)C1CCN(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C24H37N5O/c1-19-15-20(2)23(24(16-19)29-9-4-8-25-29)18-27-12-13-28(22(17-27)7-14-30)21-5-10-26(3)11-6-21/h4,8-9,15-16,21-22,30H,5-7,10-14,17-18H2,1-3H3
• InChIKey: NQAUEJBLLRGBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-1-(1-methyl-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): -3.628431
• LogD (pH = 7.4): -0.44466323
• Log P: 2.3308544
• 摩尔折射率: 125.3739 cm^3
• 极化性: 48.641285 Å^3
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.06
• LOG S: -1.65
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6