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

• ChemBase编号: 361212
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: N1(Cc2cc(c(cc2)OC)O)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C25H34N2O5/c1-30-21-9-8-20(24(14-21)32-3)15-26-25(29)11-7-18-5-4-12-27(16-18)17-19-6-10-23(31-2)22(28)13-19/h6,8-10,13-14,18,28H,4-5,7,11-12,15-17H2,1-3H3,(H,26,29)
• InChIKey: UYVVXTWOPSKSDH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8801985
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.46423566
• LogD (pH = 7.4): 2.233521
• Log P: 2.9341648
• 摩尔折射率: 124.7837 cm^3
• 极化性: 48.497875 Å^3
• 极化表面积: 80.26 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: 3.13
• LOG S: -3.51
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7