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

• ChemBase编号: 456177
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: N1(C(=O)CCC(C(=O)NCc2cn(nc2)CC)C1)CCCc1ccccc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-2-25-15-18(14-23-25)13-22-21(27)19-10-11-20(26)24(16-19)12-6-9-17-7-4-3-5-8-17/h3-5,7-8,14-15,19H,2,6,9-13,16H2,1H3,(H,22,27)
• InChIKey: HUGMYHGNTPYUEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.369015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8507893
• LogD (pH = 7.4): 1.850864
• Log P: 1.850865
• 摩尔折射率: 116.7936 cm^3
• 极化性: 40.43348 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -4.24
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 7