1-cycloheptyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 324315
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(CC(C(=O)NCc2c([nH]nc2C)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H30N4O2/c1-13-17(14(2)22-21-13)11-20-19(25)15-9-10-18(24)23(12-15)16-7-5-3-4-6-8-16/h15-16H,3-12H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: FRUOSJVFSKAAFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.920472
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4846208
• LogD (pH = 7.4): 1.4874129
• Log P: 1.4874487
• 摩尔折射率: 98.2168 cm^3
• 极化性: 37.410755 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.86
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4