4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(5-methylpyridin-3-yl)piperidine-1-carboxamide

• ChemBase编号: 393184
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)Nc1cc(cnc1)C
• Canonical SMILES: Cc1cncc(c1)NC(=O)N1CCC(CC1)Cn1ncc(c1)C
• InChI: InChI=1S/C17H23N5O/c1-13-7-16(10-18-8-13)20-17(23)21-5-3-15(4-6-21)12-22-11-14(2)9-19-22/h7-11,15H,3-6,12H2,1-2H3,(H,20,23)
• InChIKey: NFFLUXAILOJWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(5-methylpyridin-3-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[(4-methylpyrazol-1-yl)methyl]-N-(5-methylpyridin-3-yl)piperidine-1-carboxamide
• 别名: 4-[(4-methyl-1H-pyrazol-1-yl)methyl]-N-(5-methylpyridin-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.056824
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7585418
• LogD (pH = 7.4): 1.8312352
• Log P: 1.8322765
• 摩尔折射率: 102.559 cm^3
• 极化性: 33.78064 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -2.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3