N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 400906
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CCC(C(=O)NCc2cn(nc2)C)C1)CCCc1ccccc1
• Canonical SMILES: Cn1ncc(c1)CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c1-23-14-17(13-22-23)12-21-20(26)18-9-10-19(25)24(15-18)11-5-8-16-6-3-2-4-7-16/h2-4,6-7,13-14,18H,5,8-12,15H2,1H3,(H,21,26)
• InChIKey: KQTROZHLYSTUFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.321392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4939762
• LogD (pH = 7.4): 1.494056
• Log P: 1.494057
• 摩尔折射率: 112.045 cm^3
• 极化性: 38.593414 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: 1.3
• LOG S: -3.86
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7