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

• ChemBase编号: 752251
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(CC(C(=O)NCCc2oc(cc2)C)CCC1=O)C1CCCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCCCC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C20H30N2O3/c1-15-8-10-18(25-15)12-13-21-20(24)16-9-11-19(23)22(14-16)17-6-4-2-3-5-7-17/h8,10,16-17H,2-7,9,11-14H2,1H3,(H,21,24)
• InChIKey: WYYGVTNKCAMAHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.537869
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1721005
• LogD (pH = 7.4): 2.1721008
• Log P: 2.1721008
• 摩尔折射率: 97.1942 cm^3
• 极化性: 37.549034 Å^3
• 极化表面积: 62.55 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: 3
• 质子供体: 1
• Log P: 3.31
• LOG S: -4.43
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 5