N-(2,4-dimethoxyphenyl)-3-(1-{[5-(methoxymethyl)furan-2-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 518320
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: c1(oc(cc1)COC)CN1CCC(CCC(=O)Nc2c(cc(cc2)OC)OC)CC1
• Canonical SMILES: COCc1ccc(o1)CN1CCC(CC1)CCC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C23H32N2O5/c1-27-16-20-6-5-19(30-20)15-25-12-10-17(11-13-25)4-9-23(26)24-21-8-7-18(28-2)14-22(21)29-3/h5-8,14,17H,4,9-13,15-16H2,1-3H3,(H,24,26)
• InChIKey: SZEHGLAQAVBSLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28770882
• LogD (pH = 7.4): 1.4617807
• Log P: 2.5959072
• 摩尔折射率: 117.1979 cm^3
• 极化性: 44.77057 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: 2.62
• LOG S: -3.82
• 极化表面积: 73.17 Å^2
• 可自由旋转的化学键: 7