4-[(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}furan-2-yl)methyl]morpholine

• ChemBase编号: 527959
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: c1(C(=O)N2CC(CSC)CCC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1coc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H26N2O3S/c1-23-13-14-3-2-4-19(10-14)17(20)15-9-16(22-12-15)11-18-5-7-21-8-6-18/h9,12,14H,2-8,10-11,13H2,1H3
• InChIKey: PYVJNPDFGFOGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}furan-2-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}furan-2-yl)methyl]morpholine
• 别名: 4-{[4-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)-2-furyl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1829683
• LogD (pH = 7.4): 1.5067968
• Log P: 1.5129769
• 摩尔折射率: 94.061 cm^3
• 极化性: 35.962227 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.14
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5