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

• ChemBase编号: 832704
• 分子式: C26H32N4O2
• 平均质量: 432.55788
• 单一同位素质量: 432.25252628
• SMILES: c1(c(nn(c1)C)c1ccc(Oc2ccccc2)cc1)CN1CCC(N2CCOCC2)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)Oc1ccccc1)CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C26H32N4O2/c1-28-19-22(20-29-13-11-23(12-14-29)30-15-17-31-18-16-30)26(27-28)21-7-9-25(10-8-21)32-24-5-3-2-4-6-24/h2-10,19,23H,11-18,20H2,1H3
• InChIKey: LCFXLUBLFHSLNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-methyl-3-(4-phenoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)morpholine
• IUPAC传统名: 4-(1-{[1-methyl-3-(4-phenoxyphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)morpholine
• 别名: 4-(1-{[1-methyl-3-(4-phenoxyphenyl)-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): -0.24841355
• LogD (pH = 7.4): 2.0647817
• Log P: 3.6841712
• 摩尔折射率: 139.0347 cm^3
• 极化性: 50.912758 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: 3.93
• LOG S: -2.95
• 极化表面积: 42.76 Å^2
• 可自由旋转的化学键: 6