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

• ChemBase编号: 387458
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCC(Oc2cnccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C25H26N4O2/c1-30-23-7-6-18-13-20(5-4-19(18)14-23)25-21(15-27-28-25)17-29-11-8-22(9-12-29)31-24-3-2-10-26-16-24/h2-7,10,13-16,22H,8-9,11-12,17H2,1H3,(H,27,28)
• InChIKey: SZVJMRUXOJBMPV-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]pyridine
• IUPAC传统名: 3-[(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)oxy]pyridine
• 别名: 3-[(1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)oxy]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): 0.6787806
• LogD (pH = 7.4): 2.4832032
• Log P: 3.5182467
• 摩尔折射率: 121.793 cm^3
• 极化性: 49.398384 Å^3
• 极化表面积: 63.27 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: 5
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.03
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 5