N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase编号: 618200
• 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(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C25H34N2O5/c1-30-21-9-10-23(28)20(13-21)17-27-12-4-5-18(16-27)6-11-25(29)26-15-19-7-8-22(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: IRXQGEBQBZSAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.601201
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.19527368
• LogD (pH = 7.4): 1.3176315
• Log P: 2.3365598
• 摩尔折射率: 124.7837 cm^3
• 极化性: 48.495693 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: -3.46
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 7