1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(4-methoxy-2-methylbenzoyl)piperidine

• ChemBase编号: 445553
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1(n(nc(c1)C)CC)C(=O)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cc(nn1CC)C
• InChI: InChI=1S/C21H27N3O3/c1-5-24-19(12-15(3)22-24)21(26)23-10-6-7-16(13-23)20(25)18-9-8-17(27-4)11-14(18)2/h8-9,11-12,16H,5-7,10,13H2,1-4H3
• InChIKey: FOISVBUZUOBQMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3-methyl-1H-pyrazole-5-carbonyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• IUPAC传统名: 1-(2-ethyl-5-methylpyrazole-3-carbonyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• 别名: {1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}(4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.674814
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4461722
• LogD (pH = 7.4): 2.4462833
• Log P: 2.4462848
• 摩尔折射率: 116.6002 cm^3
• 极化性: 39.59881 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: 3.1
• LOG S: -4.37
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3