1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(3-methoxybenzoyl)piperidine

• ChemBase编号: 313912
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C20H25N3O3/c1-4-23-18(11-14(2)21-23)20(25)22-10-6-8-16(13-22)19(24)15-7-5-9-17(12-15)26-3/h5,7,9,11-12,16H,4,6,8,10,13H2,1-3H3
• InChIKey: QUNFTZBTCZIOFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(3-methoxybenzoyl)piperidine
• IUPAC传统名: 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-3-(3-methoxybenzoyl)piperidine
• 别名: {1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.24449
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9327509
• LogD (pH = 7.4): 1.932862
• Log P: 1.9328635
• 摩尔折射率: 111.559 cm^3
• 极化性: 37.8364 Å^3
• 极化表面积: 64.43 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: 0
• Log P: 2.6
• LOG S: -4.07
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3