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

• ChemBase编号: 842066
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1oc(cc1)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCCc1ccc(o1)C
• InChI: InChI=1S/C21H26N2O4/c1-15-6-8-18(27-15)10-11-22-21(25)17-7-9-20(24)23(14-17)13-16-4-3-5-19(12-16)26-2/h3-6,8,12,17H,7,9-11,13-14H2,1-2H3,(H,22,25)
• InChIKey: PIAZPTKABJFUJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.134508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4950634
• LogD (pH = 7.4): 1.4950635
• Log P: 1.4950635
• 摩尔折射率: 102.6548 cm^3
• 极化性: 39.34163 Å^3
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.71
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6