1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase编号: 640140
• 分子式: C15H27NO2S
• 平均质量: 285.44538
• 单一同位素质量: 285.17625011
• SMILES: N1(C(=O)CCSC)CC(CC=C(C)C)(CO)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)(CO)CC=C(C)C
• InChI: InChI=1S/C15H27NO2S/c1-13(2)5-8-15(12-17)7-4-9-16(11-15)14(18)6-10-19-3/h5,17H,4,6-12H2,1-3H3
• InChIKey: OYODQLGUJSDGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-methylbut-2-en-1-yl)piperidin-1-yl]-3-(methylsulfanyl)propan-1-one
• 别名: {3-(3-methyl-2-buten-1-yl)-1-[3-(methylthio)propanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.060665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.0029209
• LogD (pH = 7.4): 2.0029213
• Log P: 2.0029213
• 摩尔折射率: 83.3285 cm^3
• 极化性: 32.27333 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.57
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6