5-methoxy-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-4H-pyran-4-one

• ChemBase编号: 790121
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2cc(=O)c(co2)OC)CCC1
• Canonical SMILES: COc1coc(cc1=O)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H21N3O4/c1-27-19-13-28-18(10-17(19)25)21(26)24-9-5-8-15(12-24)20-16(11-22-23-20)14-6-3-2-4-7-14/h2-4,6-7,10-11,13,15H,5,8-9,12H2,1H3,(H,22,23)
• InChIKey: DBOXFCNIIXDCNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236489
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8313551
• LogD (pH = 7.4): 1.8314204
• Log P: 1.8314213
• 摩尔折射率: 107.0399 cm^3
• 极化性: 40.906178 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 1.39
• LOG S: -3.15
• 极化表面积: 88.43 Å^2
• 可自由旋转的化学键: 4