3-hydroxy-1-methyl-3-({[3-(methylsulfanyl)propyl]amino}methyl)piperidin-2-one

• ChemBase编号: 567423
• 分子式: C11H22N2O2S
• 平均质量: 246.36958
• 单一同位素质量: 246.14019895
• SMILES: C1(=O)C(O)(CNCCCSC)CCCN1C
• Canonical SMILES: CSCCCNCC1(O)CCCN(C1=O)C
• InChI: InChI=1S/C11H22N2O2S/c1-13-7-3-5-11(15,10(13)14)9-12-6-4-8-16-2/h12,15H,3-9H2,1-2H3
• InChIKey: XVWBDMSDDWGWKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-methyl-3-({[3-(methylsulfanyl)propyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-methyl-3-({[3-(methylsulfanyl)propyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-methyl-3-({[3-(methylthio)propyl]amino}methyl)-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.45899
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2116146
• LogD (pH = 7.4): -2.0085595
• Log P: -0.06263964
• 摩尔折射率: 67.7742 cm^3
• 极化性: 26.684217 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.61
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5