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

• ChemBase编号: 720903
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(cn(nc1)Cc1ccc(cc1)OC)c1ncc(CN2CCCCC2)cc1
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1ccc(cn1)CN1CCCCC1
• InChI: InChI=1S/C22H26N4O/c1-27-21-8-5-18(6-9-21)16-26-17-20(14-24-26)22-10-7-19(13-23-22)15-25-11-3-2-4-12-25/h5-10,13-14,17H,2-4,11-12,15-16H2,1H3
• InChIKey: TWSQXHVRLUZVLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4426666
• LogD (pH = 7.4): 2.0905492
• Log P: 3.575074
• 摩尔折射率: 119.3292 cm^3
• 极化性: 42.95428 Å^3
• 极化表面积: 43.18 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: 4
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.26
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6