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

• ChemBase编号: 582874
• 分子式: C23H32N2O5
• 平均质量: 416.51058
• 单一同位素质量: 416.23112213
• SMILES: c1(oc(cc1)CO)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccc(o1)CO
• InChI: InChI=1S/C23H32N2O5/c1-28-19-7-6-18(22(12-19)29-2)13-24-23(27)10-5-17-4-3-11-25(14-17)15-20-8-9-21(16-26)30-20/h6-9,12,17,26H,3-5,10-11,13-16H2,1-2H3,(H,24,27)
• InChIKey: LBOSCTWNGUFEGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.705617
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0019747
• LogD (pH = 7.4): 0.76826584
• Log P: 1.7376392
• 摩尔折射率: 115.4239 cm^3
• 极化性: 44.70665 Å^3
• 极化表面积: 84.17 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: 2
• Log P: 2.09
• LOG S: -3.01
• 极化表面积: 84.17 Å^2
• 可自由旋转的化学键: 8