3-[(1-{[3-(3-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 511070
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc(OC)ccc1)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1cccc(c1)c1nn(cc1CN1CCC(CC1)Oc1cccnc1)c1ccccc1
• InChI: InChI=1S/C27H28N4O2/c1-32-25-10-5-7-21(17-25)27-22(20-31(29-27)23-8-3-2-4-9-23)19-30-15-12-24(13-16-30)33-26-11-6-14-28-18-26/h2-11,14,17-18,20,24H,12-13,15-16,19H2,1H3
• InChIKey: ZTGAOGNJXHBQKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5213529
• LogD (pH = 7.4): 3.3325074
• Log P: 4.3104043
• 摩尔折射率: 130.0171 cm^3
• 极化性: 52.158524 Å^3
• 极化表面积: 52.41 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: 6
• 质子供体: 0
• Log P: 4.75
• LOG S: -4.85
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6