N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 375560
• 分子式: C22H30N2O4
• 平均质量: 386.4846
• 单一同位素质量: 386.22055745
• SMILES: c1(oc(cc1)COC)CN1CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CNC(=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H30N2O4/c1-26-16-21-10-9-20(28-21)15-24-11-3-4-18(14-24)13-23-22(25)12-17-5-7-19(27-2)8-6-17/h5-10,18H,3-4,11-16H2,1-2H3,(H,23,25)
• InChIKey: RRSLYMLBIHTGJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
• IUPAC传统名: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
• 别名: N-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]-2-(4-methoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.228752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6194689
• LogD (pH = 7.4): 1.154132
• Log P: 1.9795175
• 摩尔折射率: 109.1661 cm^3
• 极化性: 42.251884 Å^3
• 极化表面积: 63.94 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: 2.03
• LOG S: -3.09
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 7