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

• ChemBase编号: 527300
• 分子式: C24H30N2O3S
• 平均质量: 426.5716
• 单一同位素质量: 426.19771383
• SMILES: N1(C(=O)c2ccc(SC)cc2)CC(CCC(=O)Nc2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C24H30N2O3S/c1-17-15-20(29-2)9-12-22(17)25-23(27)13-6-18-5-4-14-26(16-18)24(28)19-7-10-21(30-3)11-8-19/h7-12,15,18H,4-6,13-14,16H2,1-3H3,(H,25,27)
• InChIKey: SFPLQXHMNGKLNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-methoxy-2-methylphenyl)-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-(4-methoxy-2-methylphenyl)-3-{1-[4-(methylsulfanyl)benzoyl]piperidin-3-yl}propanamide
• 别名: N-(4-methoxy-2-methylphenyl)-3-{1-[4-(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): 4.4737415
• LogD (pH = 7.4): 4.473742
• Log P: 4.473742
• 摩尔折射率: 124.9514 cm^3
• 极化性: 47.12043 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: -6.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5