2-(dimethyl-1,2-oxazol-4-yl)-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 655960
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: c1(CC(=O)N2CCC(c3c(c4cc(OC)ccc4)cn[nH]3)CC2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cc1c(C)noc1C
• InChI: InChI=1S/C22H26N4O3/c1-14-19(15(2)29-25-14)12-21(27)26-9-7-16(8-10-26)22-20(13-23-24-22)17-5-4-6-18(11-17)28-3/h4-6,11,13,16H,7-10,12H2,1-3H3,(H,23,24)
• InChIKey: ZCGLGDLTVRVEFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8537418
• LogD (pH = 7.4): 1.8538537
• Log P: 1.8538553
• 摩尔折射率: 112.1913 cm^3
• 极化性: 43.069603 Å^3
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -4.28
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 5