1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-(4-methoxyphenoxymethyl)piperidine

• ChemBase编号: 612797
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(C(=O)N2CC(COc3ccc(cc3)OC)CCC2)c(nn(c1)CC)C
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)C(=O)c1cn(nc1C)CC
• InChI: InChI=1S/C20H27N3O3/c1-4-23-13-19(15(2)21-23)20(24)22-11-5-6-16(12-22)14-26-18-9-7-17(25-3)8-10-18/h7-10,13,16H,4-6,11-12,14H2,1-3H3
• InChIKey: WICIIKMNNNOGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-3-(4-methoxyphenoxymethyl)piperidine
• IUPAC传统名: 1-(1-ethyl-3-methylpyrazole-4-carbonyl)-3-(4-methoxyphenoxymethyl)piperidine
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-3-[(4-methoxyphenoxy)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.183839
• LogD (pH = 7.4): 2.1839721
• Log P: 2.1839738
• 摩尔折射率: 112.3399 cm^3
• 极化性: 38.45561 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.76
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 6