N-(2,4-dimethoxyphenyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 548582
• 分子式: C24H32N2O3S
• 平均质量: 428.58748
• 单一同位素质量: 428.21336389
• SMILES: N(c1c(cc(cc1)OC)OC)C(=O)CCC1CCN(Cc2ccc(SC)cc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C24H32N2O3S/c1-28-20-7-10-22(23(16-20)29-2)25-24(27)11-6-18-12-14-26(15-13-18)17-19-4-8-21(30-3)9-5-19/h4-5,7-10,16,18H,6,11-15,17H2,1-3H3,(H,25,27)
• InChIKey: YSQPLHZIIWKXTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethoxyphenyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-(2,4-dimethoxyphenyl)-3-(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-4-yl)propanamide
• 别名: N-(2,4-dimethoxyphenyl)-3-{1-[4-(methylthio)benzyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 12.809424
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.301616
• LogD (pH = 7.4): 2.9879558
• Log P: 4.3680997
• 摩尔折射率: 126.1213 cm^3
• 极化性: 48.41091 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: 4.22
• LOG S: -4.83
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6