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

• ChemBase编号: 727630
• 分子式: C18H28N2O3S
• 平均质量: 352.49152
• 单一同位素质量: 352.18206377
• SMILES: c1(C(=O)N2CCC(C(N3CCOCC3)C)CC2)oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCC(CC1)C(N1CCOCC1)C
• InChI: InChI=1S/C18H28N2O3S/c1-14(19-9-11-22-12-10-19)15-5-7-20(8-6-15)18(21)17-4-3-16(23-17)13-24-2/h3-4,14-15H,5-13H2,1-2H3
• InChIKey: YLTWRNDWTHCHQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.94043857
• LogD (pH = 7.4): 0.83297116
• Log P: 1.6520889
• 摩尔折射率: 98.6101 cm^3
• 极化性: 37.805336 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: 1.31
• LOG S: -2.89
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 5