1-[4-(3-methylphenoxy)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one

• ChemBase编号: 451412
• 分子式: C15H21NO2S
• 平均质量: 279.39774
• 单一同位素质量: 279.12929992
• SMILES: N1(C(=O)CSC)CCC(Oc2cc(ccc2)C)CC1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)Oc1cccc(c1)C
• InChI: InChI=1S/C15H21NO2S/c1-12-4-3-5-14(10-12)18-13-6-8-16(9-7-13)15(17)11-19-2/h3-5,10,13H,6-9,11H2,1-2H3
• InChIKey: PYZWRRULGDGRQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-[4-(3-methylphenoxy)piperidin-1-yl]-2-(methylsulfanyl)ethanone
• 别名: 4-(3-methylphenoxy)-1-[(methylthio)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.196271
• LogD (pH = 7.4): 2.196271
• Log P: 2.196271
• 摩尔折射率: 79.7649 cm^3
• 极化性: 31.043074 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.02
• LOG S: -3.82
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 4