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

• ChemBase编号: 720203
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: N1(Cc2ccc(SC)cc2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)Cc2ccc(cc2)SC)cc(c1)OC
• InChI: InChI=1S/C24H32N2O3S/c1-28-21-13-20(14-22(15-21)29-2)25-24(27)11-8-18-5-4-12-26(16-18)17-19-6-9-23(30-3)10-7-19/h6-7,9-10,13-15,18H,4-5,8,11-12,16-17H2,1-3H3,(H,25,27)
• InChIKey: UYHSFJAANUQPPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethoxyphenyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide
• IUPAC传统名: N-(3,5-dimethoxyphenyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)propanamide
• 别名: N-(3,5-dimethoxyphenyl)-3-{1-[4-(methylthio)benzyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.436082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5165175
• LogD (pH = 7.4): 3.25477
• Log P: 4.4460535
• 摩尔折射率: 126.0443 cm^3
• 极化性: 48.410336 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: 4.81
• LOG S: -5.26
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6