1-[5-(methoxymethyl)furan-2-carbonyl]-3-[4-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 504287
• 分子式: C20H23NO4S
• 平均质量: 373.46592
• 单一同位素质量: 373.13477922
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(SC)cc3)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C20H23NO4S/c1-24-13-16-7-10-18(25-16)20(23)21-11-3-4-15(12-21)19(22)14-5-8-17(26-2)9-6-14/h5-10,15H,3-4,11-13H2,1-2H3
• InChIKey: XSKFSGAZUJRLMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-[5-(methoxymethyl)furan-2-carbonyl]-3-[4-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[5-(methoxymethyl)-2-furoyl]-3-piperidinyl}[4-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.390024
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.738737
• LogD (pH = 7.4): 2.738737
• Log P: 2.738737
• 摩尔折射率: 103.5692 cm^3
• 极化性: 39.269093 Å^3
• 极化表面积: 59.75 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: 4
• 质子供体: 0
• Log P: 2.57
• LOG S: -4.28
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 4