3-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)pyridine

• ChemBase编号: 520918
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: N1(C(c2cnccc2)CCCC1)Cc1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H26N4O/c1-27-22-9-8-18(14-20(22)17-26-13-5-11-24-26)16-25-12-3-2-7-21(25)19-6-4-10-23-15-19/h4-6,8-11,13-15,21H,2-3,7,12,16-17H2,1H3
• InChIKey: ZFTGNKBDZBYUGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)pyridine
• IUPAC传统名: 3-(1-{[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]methyl}piperidin-2-yl)pyridine
• 别名: 3-{1-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)benzyl]piperidin-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.75074905
• LogD (pH = 7.4): 2.523838
• Log P: 3.3262384
• 摩尔折射率: 118.8478 cm^3
• 极化性: 41.55514 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: 2.17
• LOG S: -1.39
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6