4-(4-ethyl-1H-pyrazol-5-yl)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidine

• ChemBase编号: 819273
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: C(=O)(C1Cc2c(OC1)c(OC)ccc2)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)C1COc2c(C1)cccc2OC
• InChI: InChI=1S/C21H27N3O3/c1-3-14-12-22-23-19(14)15-7-9-24(10-8-15)21(25)17-11-16-5-4-6-18(26-2)20(16)27-13-17/h4-6,12,15,17H,3,7-11,13H2,1-2H3,(H,22,23)
• InChIKey: FGHRMDGRCSCHEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidine
• IUPAC传统名: 4-(4-ethyl-2H-pyrazol-3-yl)-1-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)piperidine
• 别名: 4-(4-ethyl-1H-pyrazol-5-yl)-1-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 15.280215
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5366948
• LogD (pH = 7.4): 2.536831
• Log P: 2.5368326
• 摩尔折射率: 104.6662 cm^3
• 极化性: 39.858696 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.6
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4