3-[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide

• ChemBase编号: 819799
• 分子式: C24H32N2O4S
• 平均质量: 444.58688
• 单一同位素质量: 444.20827851
• SMILES: S(=O)(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)c1c(ccc(c1)C)C
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)S(=O)(=O)c1cc(C)ccc1C
• InChI: InChI=1S/C24H32N2O4S/c1-17-7-8-18(2)23(14-17)31(28,29)26-13-5-6-20(16-26)9-12-24(27)25-22-11-10-21(30-4)15-19(22)3/h7-8,10-11,14-15,20H,5-6,9,12-13,16H2,1-4H3,(H,25,27)
• InChIKey: USYPMTJNQGEMFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2,5-dimethylbenzenesulfonyl)piperidin-3-yl]-N-(4-methoxy-2-methylphenyl)propanamide
• 别名: 3-{1-[(2,5-dimethylphenyl)sulfonyl]-3-piperidinyl}-N-(4-methoxy-2-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.627758
• LogD (pH = 7.4): 4.627758
• Log P: 4.627758
• 摩尔折射率: 125.3544 cm^3
• 极化性: 48.20983 Å^3
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -6.54
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 5