1-[2-(4-chlorophenyl)ethyl]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 577796
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: N1(C(=O)CCC(C(=O)NCCn2nc(cc2)C)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)NCCn1ccc(n1)C
• InChI: InChI=1S/C20H25ClN4O2/c1-15-8-12-25(23-15)13-10-22-20(27)17-4-7-19(26)24(14-17)11-9-16-2-5-18(21)6-3-16/h2-3,5-6,8,12,17H,4,7,9-11,13-14H2,1H3,(H,22,27)
• InChIKey: TZJRXKANSAATDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-chlorophenyl)ethyl]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-chlorophenyl)ethyl]-N-[2-(3-methylpyrazol-1-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-chlorophenyl)ethyl]-N-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.152709
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8610948
• LogD (pH = 7.4): 1.8621377
• Log P: 1.8621509
• 摩尔折射率: 116.3167 cm^3
• 极化性: 40.480762 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.62
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7