1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 527695
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(c(cn(n1)C)Cl)C(=O)N1CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1nn(cc1Cl)C)NCCc1ccccc1
• InChI: InChI=1S/C19H23ClN4O2/c1-23-13-16(20)17(22-23)19(26)24-11-8-15(9-12-24)18(25)21-10-7-14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,21,25)
• InChIKey: ASPAGCWONXQVLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.681992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1919713
• LogD (pH = 7.4): 2.1919718
• Log P: 2.1919718
• 摩尔折射率: 112.7344 cm^3
• 极化性: 38.490353 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.82
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5