2-methoxy-2-methyl-1-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 707502
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)C(OC)(C)C)CC1)c1cc(ccc1)C
• Canonical SMILES: COC(C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C)(C)C
• InChI: InChI=1S/C20H27N3O2/c1-14-6-5-7-16(12-14)17-13-21-22-18(17)15-8-10-23(11-9-15)19(24)20(2,3)25-4/h5-7,12-13,15H,8-11H2,1-4H3,(H,21,22)
• InChIKey: MCBPTFOETMRIDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8224733
• LogD (pH = 7.4): 2.8225389
• Log P: 2.8225398
• 摩尔折射率: 100.5248 cm^3
• 极化性: 39.444748 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.53
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4