4-(benzyloxy)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine

• ChemBase编号: 317421
• 分子式: C19H23NO3S
• 平均质量: 345.45582
• 单一同位素质量: 345.1398646
• SMILES: c1(C(=O)N2CCC(CC2)OCc2ccccc2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)OCc1ccccc1
• InChI: InChI=1S/C19H23NO3S/c1-24-14-17-7-8-18(23-17)19(21)20-11-9-16(10-12-20)22-13-15-5-3-2-4-6-15/h2-8,16H,9-14H2,1H3
• InChIKey: JTSJDQHIWPNONZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(benzyloxy)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• IUPAC传统名: 4-(benzyloxy)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• 别名: 4-(benzyloxy)-1-{5-[(methylthio)methyl]-2-furoyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6522665
• LogD (pH = 7.4): 2.6522665
• Log P: 2.6522665
• 摩尔折射率: 97.9358 cm^3
• 极化性: 37.378258 Å^3
• 极化表面积: 42.68 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: 2.98
• LOG S: -4.26
• 极化表面积: 42.68 Å^2
• 可自由旋转的化学键: 6