1-(2-methoxyethyl)-6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 665034
• 分子式: C20H26N4O3
• 平均质量: 370.44544
• 单一同位素质量: 370.20049071
• SMILES: n1(ncc(c1)CCNC(=O)C1CN(C(=O)CC1)CCOC)c1ccccc1
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C20H26N4O3/c1-27-12-11-23-15-17(7-8-19(23)25)20(26)21-10-9-16-13-22-24(14-16)18-5-3-2-4-6-18/h2-6,13-14,17H,7-12,15H2,1H3,(H,21,26)
• InChIKey: KZXGVHGQWDNRGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-6-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]piperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-6-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.595753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.93595827
• LogD (pH = 7.4): 0.93599766
• Log P: 0.9359982
• 摩尔折射率: 103.3332 cm^3
• 极化性: 40.044327 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: 1.16
• LOG S: -3.52
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7