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

• ChemBase编号: 337486
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: c1(oc(cc1)COC)CN1CC(CNC(=O)COc2c(OC)cccc2)CCC1
• Canonical SMILES: COCc1ccc(o1)CN1CCCC(C1)CNC(=O)COc1ccccc1OC
• InChI: InChI=1S/C22H30N2O5/c1-26-15-19-10-9-18(29-19)14-24-11-5-6-17(13-24)12-23-22(25)16-28-21-8-4-3-7-20(21)27-2/h3-4,7-10,17H,5-6,11-16H2,1-2H3,(H,23,25)
• InChIKey: BTNOVGQXYVHUKA-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-(2-methoxyphenoxy)acetamide
• IUPAC传统名: N-[(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-3-yl)methyl]-2-(2-methoxyphenoxy)acetamide
• 别名: N-[(1-{[5-(methoxymethyl)-2-furyl]methyl}-3-piperidinyl)methyl]-2-(2-methoxyphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.686505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.93690485
• LogD (pH = 7.4): 0.8366961
• Log P: 1.6620812
• 摩尔折射率: 110.4063 cm^3
• 极化性: 42.945847 Å^3
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.4
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 8