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

• ChemBase编号: 610781
• 分子式: C19H23ClN4O3
• 平均质量: 390.86392
• 单一同位素质量: 390.1458683
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)Cl)CNC(=O)C1CN(C(=O)CC1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O3/c1-27-9-8-24-12-14(4-7-17(24)25)19(26)21-10-15-11-22-23-18(15)13-2-5-16(20)6-3-13/h2-3,5-6,11,14H,4,7-10,12H2,1H3,(H,21,26)(H,22,23)
• InChIKey: YNEGELIMEMKEKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.287469
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5027094
• LogD (pH = 7.4): 1.5028213
• Log P: 1.5028229
• 摩尔折射率: 103.4729 cm^3
• 极化性: 40.75789 Å^3
• 极化表面积: 87.32 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: 2
• Log P: 1.81
• LOG S: -3.25
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6