1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(morpholin-4-yl)ethan-1-one

• ChemBase编号: 321704
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)CN2CCOCC2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)CN1CCOCC1
• InChI: InChI=1S/C21H28N4O2/c1-16-4-6-17(7-5-16)19-13-22-23-21(19)18-3-2-8-25(14-18)20(26)15-24-9-11-27-12-10-24/h4-7,13,18H,2-3,8-12,14-15H2,1H3,(H,22,23)
• InChIKey: PMDXDPAXCGPWRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(morpholin-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(morpholin-4-yl)ethanone
• 别名: 4-(2-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)morpholine

理论计算性质

JChem

• Acid pKa: 14.406337
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2995212
• LogD (pH = 7.4): 1.7011755
• Log P: 1.7096859
• 摩尔折射率: 107.2689 cm^3
• 极化性: 42.0789 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.74
• LOG S: -4.23
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4