1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one

• ChemBase编号: 862269
• 分子式: C18H27NO2S
• 平均质量: 321.47748
• 单一同位素质量: 321.17625011
• SMILES: N1(C(=O)CSC(C)C)CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)CSC(C)C)Cc1ccccc1
• InChI: InChI=1S/C18H27NO2S/c1-14(2)22-13-18(21)19-10-8-16(9-11-19)17(20)12-15-6-4-3-5-7-15/h3-7,14,16-17,20H,8-13H2,1-2H3
• InChIKey: UXWQWBVVLPTVCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(propan-2-ylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(1-hydroxy-2-phenylethyl)piperidin-1-yl]-2-(isopropylsulfanyl)ethanone
• 别名: 1-{1-[(isopropylthio)acetyl]-4-piperidinyl}-2-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.834475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4480271
• LogD (pH = 7.4): 2.4480271
• Log P: 2.4480271
• 摩尔折射率: 93.5854 cm^3
• 极化性: 36.513874 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: 2.97
• LOG S: -4.08
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 6