3-(4-ethyl-1H-pyrazol-5-yl)-1-(4-methoxy-3,5-dimethylbenzoyl)piperidine

• ChemBase编号: 790210
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)c2cc(c(c(c2)C)OC)C)CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cc(C)c(c(c1)C)OC
• InChI: InChI=1S/C20H27N3O2/c1-5-15-11-21-22-18(15)16-7-6-8-23(12-16)20(24)17-9-13(2)19(25-4)14(3)10-17/h9-11,16H,5-8,12H2,1-4H3,(H,21,22)
• InChIKey: UMSBIISNXXWGFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• IUPAC传统名: 3-(4-ethyl-2H-pyrazol-3-yl)-1-(4-methoxy-3,5-dimethylbenzoyl)piperidine
• 别名: 3-(4-ethyl-1H-pyrazol-5-yl)-1-(4-methoxy-3,5-dimethylbenzoyl)piperidine

理论计算性质

JChem

• 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
• Acid pKa: 15.256258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5572402
• LogD (pH = 7.4): 3.5573754
• Log P: 3.557377
• 摩尔折射率: 101.4463 cm^3
• 极化性: 37.691616 Å^3

Provided by Chembridge

• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.7