2-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethan-1-ol

• ChemBase编号: 627950
• 分子式: C24H29N3O2
• 平均质量: 391.50596
• 单一同位素质量: 391.22597718
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1C(CCO)CCCC1
• Canonical SMILES: OCCC1CCCCN1Cc1cn(nc1c1cccc(c1)OC)c1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-29-23-12-7-8-19(16-23)24-20(17-26-14-6-5-9-21(26)13-15-28)18-27(25-24)22-10-3-2-4-11-22/h2-4,7-8,10-12,16,18,21,28H,5-6,9,13-15,17H2,1H3
• InChIKey: JABSCELYNYQHTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}piperidin-2-yl)ethanol
• 别名: 2-(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-piperidinyl)ethanol

理论计算性质

JChem

• Acid pKa: 15.924109
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.90822935
• LogD (pH = 7.4): 2.452699
• Log P: 4.1558566
• 摩尔折射率: 117.1597 cm^3
• 极化性: 47.090336 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 4.61
• LOG S: -4.09
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6