1-cycloheptyl-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 318889
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: N1(CC(C(=O)N(Cc2cn(nc2)C)CC)CCC1=O)C1CCCCCC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)C1CCCCCC1)Cc1cnn(c1)C
• InChI: InChI=1S/C20H32N4O2/c1-3-23(14-16-12-21-22(2)13-16)20(26)17-10-11-19(25)24(15-17)18-8-6-4-5-7-9-18/h12-13,17-18H,3-11,14-15H2,1-2H3
• InChIKey: PPLNMMRWGVEDBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8605964
• LogD (pH = 7.4): 1.8606763
• Log P: 1.8606772
• 摩尔折射率: 113.3369 cm^3
• 极化性: 39.325863 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.33
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4