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

• ChemBase编号: 593219
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: c1(c(c(OC)ccc1)O)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C25H34N2O5/c1-30-21-11-10-19(23(14-21)32-3)15-26-24(28)12-9-18-6-5-13-27(16-18)17-20-7-4-8-22(31-2)25(20)29/h4,7-8,10-11,14,18,29H,5-6,9,12-13,15-17H2,1-3H3,(H,26,28)
• InChIKey: YHVOZPGTDJZOAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.397765
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18912174
• LogD (pH = 7.4): 1.3170178
• Log P: 2.2205555
• 摩尔折射率: 124.7837 cm^3
• 极化性: 48.498108 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: 3.08
• LOG S: -3.42
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7