1-[2-(4-methoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 560571
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: N1(C(=O)CCC(C(=O)NCc2oc(cc2)C)C1)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CCC1=O)C(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C21H26N2O4/c1-15-3-7-19(27-15)13-22-21(25)17-6-10-20(24)23(14-17)12-11-16-4-8-18(26-2)9-5-16/h3-5,7-9,17H,6,10-14H2,1-2H3,(H,22,25)
• InChIKey: OJIPPKNGHVXDLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(5-methylfuran-2-yl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-[2-(4-methoxyphenyl)ethyl]-N-[(5-methyl-2-furyl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.65
• LOG S: -3.56
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 102.5444 cm^3
• 极化性: 39.342113 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
• Acid pKa: 13.6496725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7237649
• LogD (pH = 7.4): 1.7237648
• Log P: 1.723765