4-[(1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidin-2-yl)methyl]morpholine

• ChemBase编号: 825407
• 分子式: C17H26N2O3S
• 平均质量: 338.46494
• 单一同位素质量: 338.1664137
• SMILES: C(=O)(N1C(CN2CCOCC2)CCCC1)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C17H26N2O3S/c1-23-13-15-5-6-16(22-15)17(20)19-7-3-2-4-14(19)12-18-8-10-21-11-9-18/h5-6,14H,2-4,7-13H2,1H3
• InChIKey: STPDZHJFWWWHAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.74853307
• LogD (pH = 7.4): 1.6377178
• Log P: 1.6768847
• 摩尔折射率: 93.7535 cm^3
• 极化性: 35.968166 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: 1.1
• LOG S: -2.61
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5