5-ethyl-2-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 735504
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(c([nH]nc1)C1CCN(Cc2ncc(cc2)CC)CC1)c1cc(OC)ccc1
• Canonical SMILES: CCc1ccc(nc1)CN1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C23H28N4O/c1-3-17-7-8-20(24-14-17)16-27-11-9-18(10-12-27)23-22(15-25-26-23)19-5-4-6-21(13-19)28-2/h4-8,13-15,18H,3,9-12,16H2,1-2H3,(H,25,26)
• InChIKey: QVCIQTFTGGQTTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 5-ethyl-2-({4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}methyl)pyridine
• 别名: 5-ethyl-2-({4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 1.3489445
• LogD (pH = 7.4): 3.0827212
• Log P: 3.6434069
• 摩尔折射率: 113.5907 cm^3
• 极化性: 44.71707 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.3756
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 3.16
• LOG S: -2.34
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4