4-(1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)morpholine

• ChemBase编号: 510551
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCC(N2CCOCC2)CC1
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCC(CC1)N1CCOCC1)c1ccccc1
• InChI: InChI=1S/C26H31FN4O2/c1-32-23-7-8-24(25(27)17-23)26-20(19-31(28-26)22-5-3-2-4-6-22)18-29-11-9-21(10-12-29)30-13-15-33-16-14-30/h2-8,17,19,21H,9-16,18H2,1H3
• InChIKey: OZLHVROHTXIDIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10506572
• LogD (pH = 7.4): 2.508199
• Log P: 3.826873
• 摩尔折射率: 128.9318 cm^3
• 极化性: 51.236866 Å^3
• 极化表面积: 42.76 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: 6
• 质子供体: 0
• Log P: 4.01
• LOG S: -3.38
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5