1-[(3-methoxyphenyl)methyl]-N-[3-(methylsulfanyl)propyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 734342
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCSC)Cc1cc(OC)ccc1
• Canonical SMILES: CSCCCNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)OC
• InChI: InChI=1S/C18H26N2O3S/c1-23-16-6-3-5-14(11-16)12-20-13-15(7-8-17(20)21)18(22)19-9-4-10-24-2/h3,5-6,11,15H,4,7-10,12-13H2,1-2H3,(H,19,22)
• InChIKey: WDCOBNWVJRAPKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-N-[3-(methylsulfanyl)propyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-N-[3-(methylsulfanyl)propyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-(3-methoxybenzyl)-N-[3-(methylthio)propyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.508924
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4590589
• LogD (pH = 7.4): 1.459059
• Log P: 1.459059
• 摩尔折射率: 97.4735 cm^3
• 极化性: 37.85326 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.22
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6