3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide

• ChemBase编号: 861565
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: c1(oc(cc1)COC)CN1CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CCC(=O)NCc1ccc(o1)C
• InChI: InChI=1S/C21H30N2O4/c1-16-5-7-18(26-16)12-22-21(24)10-6-17-4-3-11-23(13-17)14-19-8-9-20(27-19)15-25-2/h5,7-9,17H,3-4,6,10-15H2,1-2H3,(H,22,24)
• InChIKey: GOJTWSLPNKAQJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
• IUPAC传统名: 3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)-N-[(5-methylfuran-2-yl)methyl]propanamide
• 别名: 3-(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)-N-[(5-methyl-2-furyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.594546
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.78337777
• LogD (pH = 7.4): 0.9868876
• Log P: 1.9559162
• 摩尔折射率: 104.7893 cm^3
• 极化性: 40.215874 Å^3
• 极化表面积: 67.85 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.44
• 极化表面积: 67.85 Å^2
• 可自由旋转的化学键: 8