4-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)morpholine

• ChemBase编号: 471500
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: n1(nc(c(c1)CN1CCC(N2CCOCC2)CC1)c1ccccc1)c1c(ccc(c1)C)C
• Canonical SMILES: Cc1ccc(c(c1)n1cc(c(n1)c1ccccc1)CN1CCC(CC1)N1CCOCC1)C
• InChI: InChI=1S/C27H34N4O/c1-21-8-9-22(2)26(18-21)31-20-24(27(28-31)23-6-4-3-5-7-23)19-29-12-10-25(11-13-29)30-14-16-32-17-15-30/h3-9,18,20,25H,10-17,19H2,1-2H3
• InChIKey: VUBCSBZCBUHACT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{[1-(2,5-dimethylphenyl)-3-phenylpyrazol-4-yl]methyl}piperidin-4-yl)morpholine
• 别名: 4-(1-{[1-(2,5-dimethylphenyl)-3-phenyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.86219615
• LogD (pH = 7.4): 3.1266801
• Log P: 4.8686852
• 摩尔折射率: 132.3346 cm^3
• 极化性: 52.69044 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.77
• LOG S: -4.13
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 5