1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 410280
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: N1(C(=O)CSC)CCC(CC1)Oc1ccc(cc1)OC
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1ccc(cc1)OC
• InChI: InChI=1S/C15H21NO3S/c1-18-12-3-5-13(6-4-12)19-14-7-9-16(10-8-14)15(17)11-20-2/h3-6,14H,7-11H2,1-2H3
• InChIKey: GHOKCXDHNFKFHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenoxy)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: 4-(4-methoxyphenoxy)-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5251784
• LogD (pH = 7.4): 1.5251784
• Log P: 1.5251784
• 摩尔折射率: 81.1869 cm^3
• 极化性: 31.800774 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.52
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5