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

• ChemBase编号: 354507
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(CC(C(=O)NCc2n[nH]c(c2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1n[nH]c(c1)C
• InChI: InChI=1S/C18H28N4O2/c1-13-10-15(21-20-13)11-19-18(24)14-8-9-17(23)22(12-14)16-6-4-2-3-5-7-16/h10,14,16H,2-9,11-12H2,1H3,(H,19,24)(H,20,21)
• InChIKey: OEYZMACKIUPCTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0562725
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4373851
• LogD (pH = 7.4): 1.4375482
• Log P: 1.4375504
• 摩尔折射率: 93.1031 cm^3
• 极化性: 35.652946 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: 1.54
• LOG S: -2.94
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4