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

• ChemBase编号: 391006
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N1(C(=O)CCC(C(=O)NCc2oc(cc2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(CCC1=O)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C20H24N2O4/c1-14-6-8-18(26-14)11-21-20(24)16-7-9-19(23)22(13-16)12-15-4-3-5-17(10-15)25-2/h3-6,8,10,16H,7,9,11-13H2,1-2H3,(H,21,24)
• InChIKey: UZDRZUUTESZDQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.472949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4351037
• LogD (pH = 7.4): 1.4351034
• Log P: 1.4351038
• 摩尔折射率: 97.7894 cm^3
• 极化性: 37.50315 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.14
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 5