3-{[(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine

• ChemBase编号: 820878
• 分子式: C23H28N4O3
• 平均质量: 408.49342
• 单一同位素质量: 408.21614078
• SMILES: c1(c(c2c(cc(cc2)OC)OC)n[nH]c1)CN1CC(OCc2cnccc2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1c1n[nH]cc1CN1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C23H28N4O3/c1-28-19-7-8-21(22(11-19)29-2)23-18(13-25-26-23)14-27-10-4-6-20(15-27)30-16-17-5-3-9-24-12-17/h3,5,7-9,11-13,20H,4,6,10,14-16H2,1-2H3,(H,25,26)
• InChIKey: MPUQEFAJZPPQHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[3-(2,4-dimethoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• Acid pKa: 14.310777
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20122685
• LogD (pH = 7.4): 2.0109117
• Log P: 2.8619494
• 摩尔折射率: 116.6891 cm^3
• 极化性: 46.195057 Å^3
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -3.44
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 6