2-methoxy-N-{1-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide

• ChemBase编号: 475723
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)N2CCCCC2)ccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H22N4O3/c1-25-13-17(23)20-15-11-19-22(12-15)16-7-5-6-14(10-16)18(24)21-8-3-2-4-9-21/h5-7,10-12H,2-4,8-9,13H2,1H3,(H,20,23)
• InChIKey: GVLMPRNRYUKKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-{1-[3-(piperidine-1-carbonyl)phenyl]-1H-pyrazol-4-yl}acetamide
• IUPAC传统名: 2-methoxy-N-{1-[3-(piperidine-1-carbonyl)phenyl]pyrazol-4-yl}acetamide
• 别名: 2-methoxy-N-{1-[3-(1-piperidinylcarbonyl)phenyl]-1H-pyrazol-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.090944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2710018
• LogD (pH = 7.4): 1.2709275
• Log P: 1.2710117
• 摩尔折射率: 96.7499 cm^3
• 极化性: 36.144035 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4