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

• ChemBase编号: 316739
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: N1(Cc2ccc(cc2)OCC)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C26H36N2O4/c1-4-32-23-11-7-21(8-12-23)19-28-15-5-6-20(18-28)9-14-26(29)27-17-22-10-13-24(30-2)16-25(22)31-3/h7-8,10-13,16,20H,4-6,9,14-15,17-19H2,1-3H3,(H,27,29)
• InChIKey: PQXDSGJHECNVIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.421796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6690105
• LogD (pH = 7.4): 2.3610685
• Log P: 3.723878
• 摩尔折射率: 127.5514 cm^3
• 极化性: 49.732998 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.35
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 7