1-cycloheptyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 579953
• 分子式: C19H28N2O3
• 平均质量: 332.43722
• 单一同位素质量: 332.20999277
• SMILES: N1(CC(C(=O)NCc2oc(cc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCc1ccc(o1)C
• InChI: InChI=1S/C19H28N2O3/c1-14-8-10-17(24-14)12-20-19(23)15-9-11-18(22)21(13-15)16-6-4-2-3-5-7-16/h8,10,15-16H,2-7,9,11-13H2,1H3,(H,20,23)
• InChIKey: OSASDDZKZQQQOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cycloheptyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cycloheptyl-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cycloheptyl-N-[(5-methyl-2-furyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.886121
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.112141
• LogD (pH = 7.4): 2.112141
• Log P: 2.1121411
• 摩尔折射率: 92.3288 cm^3
• 极化性: 35.709908 Å^3
• 极化表面积: 62.55 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: 1
• Log P: 2.6
• LOG S: -3.85
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 4