2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 425155
• 分子式: C24H37N5O
• 平均质量: 411.58348
• 单一同位素质量: 411.29981083
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(N(CC2)C2CCN(CC2)C)CCO)ccc1
• Canonical SMILES: OCCC1CN(CCN1C1CCN(CC1)C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H37N5O/c1-19-15-20(2)29(25-19)23-6-4-5-21(16-23)17-27-12-13-28(24(18-27)9-14-30)22-7-10-26(3)11-8-22/h4-6,15-16,22,24,30H,7-14,17-18H2,1-3H3
• InChIKey: NLVBDUCSFHZZMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}-1-(1-methylpiperidin-4-yl)piperazin-2-yl)ethanol
• 别名: 2-[4-[3-(3,5-dimethyl-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): -4.0386353
• LogD (pH = 7.4): -0.835381
• Log P: 1.6349431
• 摩尔折射率: 125.0327 cm^3
• 极化性: 48.63613 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: 2.65
• LOG S: -2.2
• 极化表面积: 47.77 Å^2
• 可自由旋转的化学键: 6