4-(2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethyl)morpholine

• ChemBase编号: 825499
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CCN(CCN2CCOCC2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C21H31N5O/c1-23-17-20(21(22-23)19-5-3-2-4-6-19)18-26-11-9-24(10-12-26)7-8-25-13-15-27-16-14-25/h2-6,17H,7-16,18H2,1H3
• InChIKey: ICUZMZUQBVOZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethyl)morpholine
• IUPAC传统名: 4-(2-{4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]piperazin-1-yl}ethyl)morpholine
• 别名: 4-(2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}ethyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8417444
• LogD (pH = 7.4): 0.9033665
• Log P: 2.022842
• 摩尔折射率: 121.412 cm^3
• 极化性: 43.951286 Å^3
• 极化表面积: 36.77 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: 0.54
• LOG S: -1.35
• 极化表面积: 36.77 Å^2
• 可自由旋转的化学键: 6