N-[(2,4-dimethoxyphenyl)methyl]-3-(1-methanesulfonylpiperidin-3-yl)propanamide

• ChemBase编号: 549838
• 分子式: C18H28N2O5S
• 平均质量: 384.49032
• 单一同位素质量: 384.17189301
• SMILES: S(=O)(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C18H28N2O5S/c1-24-16-8-7-15(17(11-16)25-2)12-19-18(21)9-6-14-5-4-10-20(13-14)26(3,22)23/h7-8,11,14H,4-6,9-10,12-13H2,1-3H3,(H,19,21)
• InChIKey: DOOSKRICLIQHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-methanesulfonylpiperidin-3-yl)propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-(1-methanesulfonylpiperidin-3-yl)propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(methylsulfonyl)piperidin-3-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.123268
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5222011
• LogD (pH = 7.4): 0.5222012
• Log P: 0.5222012
• 摩尔折射率: 99.5992 cm^3
• 极化性: 39.616108 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.19
• LOG S: -3.02
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7