6-oxo-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 400569
• 分子式: C25H28N4O2
• 平均质量: 416.51542
• 单一同位素质量: 416.22122616
• SMILES: c1(c(n[nH]c1)c1ccccc1)CNC(=O)C1CN(C(=O)CC1)CCCc1ccccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCCc1ccccc1)NCc1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C25H28N4O2/c30-23-14-13-21(18-29(23)15-7-10-19-8-3-1-4-9-19)25(31)26-16-22-17-27-28-24(22)20-11-5-2-6-12-20/h1-6,8-9,11-12,17,21H,7,10,13-16,18H2,(H,26,31)(H,27,28)
• InChIKey: SBBJSUIXWBIMEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434486
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4033427
• LogD (pH = 7.4): 3.4034553
• Log P: 3.4034567
• 摩尔折射率: 121.5932 cm^3
• 极化性: 47.795803 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.72
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 8