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

• ChemBase编号: 422381
• 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)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCCC1c1ccccn1
• InChI: InChI=1S/C25H26N4O/c1-30-22-11-10-18-14-20(9-8-19(18)15-22)25-21(16-27-28-25)17-29-13-5-3-7-24(29)23-6-2-4-12-26-23/h2,4,6,8-12,14-16,24H,3,5,7,13,17H2,1H3,(H,27,28)
• InChIKey: CMJLYRSPJYHRDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.45984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4745264
• LogD (pH = 7.4): 4.200881
• Log P: 4.7343025
• 摩尔折射率: 119.7865 cm^3
• 极化性: 48.768436 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: 4.42
• LOG S: -4.65
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 4