2-(2-methoxyphenoxy)-N-[(1-{[4-(methylsulfanyl)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase编号: 587664
• 分子式: C23H30N2O3S
• 平均质量: 414.5609
• 单一同位素质量: 414.19771383
• SMILES: N1(CC(CNC(=O)COc2c(OC)cccc2)CCC1)Cc1ccc(SC)cc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C23H30N2O3S/c1-27-21-7-3-4-8-22(21)28-17-23(26)24-14-19-6-5-13-25(16-19)15-18-9-11-20(29-2)12-10-18/h3-4,7-12,19H,5-6,13-17H2,1-2H3,(H,24,26)
• InChIKey: XCJHJXYYRYMSOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.053126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63018554
• LogD (pH = 7.4): 2.3935838
• Log P: 3.434274
• 摩尔折射率: 119.3297 cm^3
• 极化性: 46.58118 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: 3.58
• LOG S: -3.69
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7