N-(4-methoxy-2-methylphenyl)-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide

• ChemBase编号: 592685
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: C(=O)(N1CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1)c1c(SC)cccc1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C24H30N2O3S/c1-17-15-19(29-2)11-12-21(17)25-23(27)13-10-18-7-6-14-26(16-18)24(28)20-8-4-5-9-22(20)30-3/h4-5,8-9,11-12,15,18H,6-7,10,13-14,16H2,1-3H3,(H,25,27)
• InChIKey: DJSWSNZNTAGGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[2-(methylthio)benzoyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.988184
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.473742
• LogD (pH = 7.4): 4.473742
• Log P: 4.473742
• 摩尔折射率: 124.9514 cm^3
• 极化性: 47.124886 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -6.11
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5