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

• ChemBase编号: 651529
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: n1(ncc(c1)CN1CCC(CC1)OCc1ncccc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1ncc(c1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C22H26N4O/c1-18-5-7-21(8-6-18)26-16-19(14-24-26)15-25-12-9-22(10-13-25)27-17-20-4-2-3-11-23-20/h2-8,11,14,16,22H,9-10,12-13,15,17H2,1H3
• InChIKey: BSWZBHYLTOIGNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50658214
• LogD (pH = 7.4): 2.2839236
• Log P: 3.0633411
• 摩尔折射率: 108.4126 cm^3
• 极化性: 42.26386 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.85
• LOG S: -1.97
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6