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

• ChemBase编号: 324742
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1oc(cc1)C)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1ccc(o1)C
• InChI: InChI=1S/C20H30N2O3/c1-15-7-9-18(25-15)11-12-21-20(24)17-8-10-19(23)22(14-17)13-16-5-3-2-4-6-16/h7,9,16-17H,2-6,8,10-14H2,1H3,(H,21,24)
• InChIKey: JUUJXHHQWYNHJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.537873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0425446
• LogD (pH = 7.4): 2.0425448
• Log P: 2.0425448
• 摩尔折射率: 97.324 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.21
• LOG S: -4.11
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 6