2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 327065
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(CC(=O)N2CCC(c3c(cn[nH]3)CCc3ccccc3)CC2)c(onc1C)C
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1CCc1ccccc1)Cc1c(C)noc1C
• InChI: InChI=1S/C23H28N4O2/c1-16-21(17(2)29-26-16)14-22(28)27-12-10-19(11-13-27)23-20(15-24-25-23)9-8-18-6-4-3-5-7-18/h3-7,15,19H,8-14H2,1-2H3,(H,24,25)
• InChIKey: BQTDCSOKGKTUAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-(2-phenylethyl)-2H-pyrazol-3-yl]piperidin-1-yl}ethanone
• 别名: 1-[(3,5-dimethyl-4-isoxazolyl)acetyl]-4-[4-(2-phenylethyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 15.210612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9004812
• LogD (pH = 7.4): 2.9006615
• Log P: 2.9006639
• 摩尔折射率: 114.9301 cm^3
• 极化性: 42.72928 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 3.57
• LOG S: -5.87
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 6