1-[(5-ethylfuran-2-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 452798
• 分子式: C20H25NO2S
• 平均质量: 343.483
• 单一同位素质量: 343.16060005
• SMILES: C(=O)(c1c(SC)cccc1)C1CN(Cc2oc(cc2)CC)CCC1
• Canonical SMILES: CCc1ccc(o1)CN1CCCC(C1)C(=O)c1ccccc1SC
• InChI: InChI=1S/C20H25NO2S/c1-3-16-10-11-17(23-16)14-21-12-6-7-15(13-21)20(22)18-8-4-5-9-19(18)24-2/h4-5,8-11,15H,3,6-7,12-14H2,1-2H3
• InChIKey: ANLRGQGKOZSEMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethylfuran-2-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[(5-ethylfuran-2-yl)methyl]-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(5-ethyl-2-furyl)methyl]-3-piperidinyl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.189074
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2899096
• LogD (pH = 7.4): 3.9383962
• Log P: 4.3084474
• 摩尔折射率: 101.4692 cm^3
• 极化性: 39.024124 Å^3
• 极化表面积: 33.45 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: 3
• 质子供体: 0
• Log P: 5.0
• LOG S: -4.19
• 极化表面积: 33.45 Å^2
• 可自由旋转的化学键: 4