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

• ChemBase编号: 552488
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: N1(C(=O)CCC(C(=O)NCCn2nccc2)C1)CCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCc1ccccc1)NCCn1cccn1
• InChI: InChI=1S/C19H24N4O2/c24-18-8-7-17(19(25)20-11-14-23-12-4-10-21-23)15-22(18)13-9-16-5-2-1-3-6-16/h1-6,10,12,17H,7-9,11,13-15H2,(H,20,25)
• InChIKey: WLMTVHXRFSYRDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4930935
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1266034
• LogD (pH = 7.4): 1.1267345
• Log P: 1.1267362
• 摩尔折射率: 106.9204 cm^3
• 极化性: 36.8367 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: 1.46
• LOG S: -3.25
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7