N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 835366
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: c1(CN2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C25H34N2O5/c1-30-20-11-10-19(24(14-20)32-3)15-26-25(29)12-9-18-6-5-13-27(16-18)17-21-22(28)7-4-8-23(21)31-2/h4,7-8,10-11,14,18,28H,5-6,9,12-13,15-17H2,1-3H3,(H,26,29)
• InChIKey: XGTHYVFIRAUWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(2-hydroxy-6-methoxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.233754
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.11569172
• LogD (pH = 7.4): 1.4501674
• Log P: 2.1724145
• 摩尔折射率: 124.7837 cm^3
• 极化性: 48.49685 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: 3.33
• LOG S: -3.53
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7