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

• ChemBase编号: 323785
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: N1(C(=O)CCC(C(=O)NCc2cn(nc2)CC)C1)Cc1ccc(Cl)cc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C19H23ClN4O2/c1-2-24-12-15(10-22-24)9-21-19(26)16-5-8-18(25)23(13-16)11-14-3-6-17(20)7-4-14/h3-4,6-7,10,12,16H,2,5,8-9,11,13H2,1H3,(H,21,26)
• InChIKey: GPYBJMJUNMUTLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.651705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7216042
• LogD (pH = 7.4): 1.7216789
• Log P: 1.7216798
• 摩尔折射率: 112.2424 cm^3
• 极化性: 38.639587 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -4.18
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5