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

• ChemBase编号: 710838
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(Cn2nccc2)c(ccc(c1)CN1CC(c2cnccc2)OCC1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)CN1CCOC(C1)c1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-26-20-6-5-17(12-19(20)15-25-9-3-8-23-25)14-24-10-11-27-21(16-24)18-4-2-7-22-13-18/h2-9,12-13,21H,10-11,14-16H2,1H3
• InChIKey: BGXYLNOFIJNHHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1000944
• LogD (pH = 7.4): 2.1898994
• Log P: 2.257372
• 摩尔折射率: 115.7803 cm^3
• 极化性: 40.391537 Å^3
• 极化表面积: 52.41 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: 5
• 质子供体: 0
• Log P: 1.16
• LOG S: -0.54
• 极化表面积: 52.41 Å^2
• 可自由旋转的化学键: 6