1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 852548
• 分子式: C18H27NO2S
• 平均质量: 321.47748
• 单一同位素质量: 321.17625011
• SMILES: N1(C(=O)CSC)CC(CO)(CCCc2ccccc2)CCC1
• Canonical SMILES: CSCC(=O)N1CCCC(C1)(CO)CCCc1ccccc1
• InChI: InChI=1S/C18H27NO2S/c1-22-13-17(21)19-12-6-11-18(14-19,15-20)10-5-9-16-7-3-2-4-8-16/h2-4,7-8,20H,5-6,9-15H2,1H3
• InChIKey: RPOHVHHJYZSGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[3-(hydroxymethyl)-3-(3-phenylpropyl)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: [1-[(methylthio)acetyl]-3-(3-phenylpropyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.07044
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.810717
• LogD (pH = 7.4): 2.810717
• Log P: 2.810717
• 摩尔折射率: 93.4239 cm^3
• 极化性: 36.5136 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.82
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6