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

• ChemBase编号: 555642
• 分子式: C25H34N2O5
• 平均质量: 442.54786
• 单一同位素质量: 442.2467722
• SMILES: N1(Cc2c(cc(cc2)OC)O)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H34N2O5/c1-30-21-10-8-20(23(28)13-21)17-27-12-4-5-18(16-27)6-11-25(29)26-15-19-7-9-22(31-2)14-24(19)32-3/h7-10,13-14,18,28H,4-6,11-12,15-17H2,1-3H3,(H,26,29)
• InChIKey: JSSPJPOBNFNROL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246304
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.17238049
• LogD (pH = 7.4): 1.3379657
• Log P: 2.0923028
• 摩尔折射率: 124.7837 cm^3
• 极化性: 48.496605 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: -3.42
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7