N-[(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperidin-4-yl)methyl]acetamide

• ChemBase编号: 581030
• 分子式: C19H30N2O2S
• 平均质量: 350.5187
• 单一同位素质量: 350.20279921
• SMILES: c1(oc(cc1)CN1CCC(CNC(=O)C)CC1)SC1CCCCC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1ccc(o1)SC1CCCCC1
• InChI: InChI=1S/C19H30N2O2S/c1-15(22)20-13-16-9-11-21(12-10-16)14-17-7-8-19(23-17)24-18-5-3-2-4-6-18/h7-8,16,18H,2-6,9-14H2,1H3,(H,20,22)
• InChIKey: LHEGETJJBXXGGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperidin-4-yl)methyl]acetamide
• IUPAC传统名: N-[(1-{[5-(cyclohexylsulfanyl)furan-2-yl]methyl}piperidin-4-yl)methyl]acetamide
• 别名: N-[(1-{[5-(cyclohexylthio)-2-furyl]methyl}-4-piperidinyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.270665
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.3627715
• LogD (pH = 7.4): 2.1196084
• Log P: 2.7747371
• 摩尔折射率: 99.76 cm^3
• 极化性: 39.154327 Å^3
• 极化表面积: 45.48 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: 1
• Log P: 3.26
• LOG S: -4.54
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6