N-[2-(5-methylfuran-2-yl)ethyl]-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 520666
• 分子式: C22H28N2O3
• 平均质量: 368.46932
• 单一同位素质量: 368.20999277
• SMILES: N1(C(=O)CCC(C(=O)NCCc2oc(cc2)C)C1)CCCc1ccccc1
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-17-9-11-20(27-17)13-14-23-22(26)19-10-12-21(25)24(16-19)15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9,11,19H,5,8,10,12-16H2,1H3,(H,23,26)
• InChIKey: HPQOZFHFNSJXDP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.401592
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3859644
• LogD (pH = 7.4): 2.3859646
• Log P: 2.3859646
• 摩尔折射率: 105.5476 cm^3
• 极化性: 40.495705 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.58
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 8