3-{[(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine

• ChemBase编号: 506781
• 分子式: C26H28N4O2
• 平均质量: 428.52612
• 单一同位素质量: 428.22122616
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCC(CC1)OCc1cnccc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C26H28N4O2/c1-31-25-7-6-20-13-22(5-4-21(20)14-25)26-23(16-28-29-26)17-30-11-8-24(9-12-30)32-18-19-3-2-10-27-15-19/h2-7,10,13-16,24H,8-9,11-12,17-18H2,1H3,(H,28,29)
• InChIKey: KOAWFJSVJFQLAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• IUPAC传统名: 3-{[(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]methyl}pyridine
• 别名: 3-{[(1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)oxy]methyl}pyridine

理论计算性质

JChem

• Acid pKa: 14.460062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4056408
• LogD (pH = 7.4): 2.131329
• Log P: 3.5516946
• 摩尔折射率: 126.8969 cm^3
• 极化性: 51.254646 Å^3
• 极化表面积: 63.27 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: 3.26
• LOG S: -4.35
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6