1-(2-methoxyethyl)-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 319614
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: N1(C(=O)CCC(C(=O)NCc2c(Cn3nccc3)cccc2)C1)CCOC
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1ccccc1Cn1cccn1
• InChI: InChI=1S/C20H26N4O3/c1-27-12-11-23-14-18(7-8-19(23)25)20(26)21-13-16-5-2-3-6-17(16)15-24-10-4-9-22-24/h2-6,9-10,18H,7-8,11-15H2,1H3,(H,21,26)
• InChIKey: MORHSJZNCATPHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.344715
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.71372837
• LogD (pH = 7.4): 0.7138501
• Log P: 0.71385163
• 摩尔折射率: 113.7325 cm^3
• 极化性: 39.29766 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.48
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7