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

• ChemBase编号: 498022
• 分子式: C25H26N4O
• 平均质量: 398.50014
• 单一同位素质量: 398.21066147
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C25H26N4O/c1-30-24-5-4-20-14-22(3-2-21(20)15-24)25-23(16-27-28-25)17-29-12-8-19(9-13-29)18-6-10-26-11-7-18/h2-7,10-11,14-16,19H,8-9,12-13,17H2,1H3,(H,27,28)
• InChIKey: BHHDSICRVAYHGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.460063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7903118
• LogD (pH = 7.4): 2.4866505
• Log P: 4.1372247
• 摩尔折射率: 120.5944 cm^3
• 极化性: 48.688183 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -4.56
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4