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

• ChemBase编号: 348704
• 分子式: C26H31FN4O2
• 平均质量: 450.5483432
• 单一同位素质量: 450.24310447
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1cc(F)ccc1)CN1CCC(N2CCOCC2)CC1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C26H31FN4O2/c1-32-25-7-5-24(6-8-25)31-19-21(26(28-31)20-3-2-4-22(27)17-20)18-29-11-9-23(10-12-29)30-13-15-33-16-14-30/h2-8,17,19,23H,9-16,18H2,1H3
• InChIKey: ZODKVNFLIIHPBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)morpholine
• 别名: 4-(1-{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-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): -0.09335304
• LogD (pH = 7.4): 2.2389195
• Log P: 3.826873
• 摩尔折射率: 128.9318 cm^3
• 极化性: 51.230488 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: 4.18
• LOG S: -3.43
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 5