2-methoxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-methylpropan-1-one

• ChemBase编号: 818861
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(OC)(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)C(OC)(C)C
• InChI: InChI=1S/C20H27N3O3/c1-20(2,26-4)19(24)23-10-8-14(9-11-23)18-17(13-21-22-18)15-6-5-7-16(12-15)25-3/h5-7,12-14H,8-11H2,1-4H3,(H,21,22)
• InChIKey: RIASIVSKKPEWDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-methylpropan-1-one
• IUPAC传统名: 2-methoxy-1-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-methylpropan-1-one
• 别名: 1-(2-methoxy-2-methylpropanoyl)-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.05
• 极化表面积: 67.45 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.060724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1513813
• LogD (pH = 7.4): 2.151446
• Log P: 2.151447
• 摩尔折射率: 101.9468 cm^3
• 极化性: 40.18786 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5