1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine

• ChemBase编号: 418064
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(C(=O)N2CC(COc3cc(ccc3)C)CCC2)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCCC(C1)COc1cccc(c1)C
• InChI: InChI=1S/C20H27N3O2/c1-4-23-16(3)19(12-21-23)20(24)22-10-6-8-17(13-22)14-25-18-9-5-7-15(2)11-18/h5,7,9,11-12,17H,4,6,8,10,13-14H2,1-3H3
• InChIKey: JRDRDDFNIVRCRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• IUPAC传统名: 1-(1-ethyl-5-methylpyrazole-4-carbonyl)-3-(3-methylphenoxymethyl)piperidine
• 别名: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-3-[(3-methylphenoxy)methyl]piperidine

理论计算性质

JChem

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9232135
• LogD (pH = 7.4): 2.923257
• Log P: 2.9232576
• 摩尔折射率: 111.4761 cm^3
• 极化性: 37.6963 Å^3

Provided by Chembridge

• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.07