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

• ChemBase编号: 408491
• 分子式: C26H36N2O4
• 平均质量: 440.57504
• 单一同位素质量: 440.26750764
• SMILES: N1(Cc2cc(c(c(c2)C)O)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C26H36N2O4/c1-18-12-21(13-19(2)26(18)30)17-28-11-5-6-20(16-28)7-10-25(29)27-15-22-8-9-23(31-3)14-24(22)32-4/h8-9,12-14,20,30H,5-7,10-11,15-17H2,1-4H3,(H,27,29)
• InChIKey: PULALPZCLBOWLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.23622
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0676918
• LogD (pH = 7.4): 2.6786058
• Log P: 4.001574
• 摩尔折射率: 128.4029 cm^3
• 极化性: 49.507587 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.18
• LOG S: -4.59
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7