1-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 356331
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: N1(CC(C(=O)NCCCn2nc(cc2C)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C21H34N4O2/c1-16-14-17(2)25(23-16)13-7-12-22-21(27)18-10-11-20(26)24(15-18)19-8-5-3-4-6-9-19/h14,18-19H,3-13,15H2,1-2H3,(H,22,27)
• InChIKey: MUSWEDBNODARTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.797725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7452724
• LogD (pH = 7.4): 1.7482935
• Log P: 1.7483323
• 摩尔折射率: 117.7746 cm^3
• 极化性: 41.090378 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -5.11
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6