1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-2-(2-phenylethyl)piperidine

• ChemBase编号: 313910
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1cc(c(n1)C)C(=O)N1CCCCC1CCc1ccccc1
• InChI: InChI=1S/C20H27N3O/c1-3-22-15-19(16(2)21-22)20(24)23-14-8-7-11-18(23)13-12-17-9-5-4-6-10-17/h4-6,9-10,15,18H,3,7-8,11-14H2,1-2H3
• InChIKey: MLDGNGUTPUMTBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethyl-3-methyl-1H-pyrazole-4-carbonyl)-2-(2-phenylethyl)piperidine
• IUPAC传统名: 1-(1-ethyl-3-methylpyrazole-4-carbonyl)-2-(2-phenylethyl)piperidine
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)carbonyl]-2-(2-phenylethyl)piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5549781
• LogD (pH = 7.4): 3.555111
• Log P: 3.5551126
• 摩尔折射率: 108.9541 cm^3
• 极化性: 37.096718 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.4
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5