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

• ChemBase编号: 655490
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)C(OC)(C)C)CCC1
• Canonical SMILES: COC(C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-19(2,24-3)18(23)22-11-7-10-15(13-22)17-16(12-20-21-17)14-8-5-4-6-9-14/h4-6,8-9,12,15H,7,10-11,13H2,1-3H3,(H,20,21)
• InChIKey: QVRMWQBRCOYNAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236497
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.350609
• LogD (pH = 7.4): 2.3506742
• Log P: 2.350675
• 摩尔折射率: 95.3848 cm^3
• 极化性: 37.679127 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: 2.88
• LOG S: -4.05
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4