1-[(2-methoxyphenyl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 682139
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1CC(CCC1=O)C(=O)NCc1ccc(cc1)SC
• InChI: InChI=1S/C22H26N2O3S/c1-27-20-6-4-3-5-17(20)14-24-15-18(9-12-21(24)25)22(26)23-13-16-7-10-19(28-2)11-8-16/h3-8,10-11,18H,9,12-15H2,1-2H3,(H,23,26)
• InChIKey: MXSKWOZYPXXMFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxybenzyl)-N-[4-(methylthio)benzyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.34008
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8035128
• LogD (pH = 7.4): 2.803513
• Log P: 2.803513
• 摩尔折射率: 113.0077 cm^3
• 极化性: 43.737316 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: 2.91
• LOG S: -4.35
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5