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

• ChemBase编号: 827168
• 分子式: C26H36N2O3
• 平均质量: 424.57564
• 单一同位素质量: 424.27259302
• SMILES: N1(Cc2c(ccc(c2)C)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cc(C)ccc1C
• InChI: InChI=1S/C26H36N2O3/c1-19-7-8-20(2)23(14-19)18-28-13-5-6-21(17-28)9-12-26(29)27-16-22-10-11-24(30-3)15-25(22)31-4/h7-8,10-11,14-15,21H,5-6,9,12-13,16-18H2,1-4H3,(H,27,29)
• InChIKey: GCDYSGMDHJLZCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.432603
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1823902
• LogD (pH = 7.4): 2.5128386
• Log P: 4.551584
• 摩尔折射率: 126.422 cm^3
• 极化性: 48.911186 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.78
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7