N-[2-(1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}piperidin-2-yl)ethyl]acetamide

• ChemBase编号: 483572
• 分子式: C21H26N2O3S
• 平均质量: 386.50774
• 单一同位素质量: 386.1664137
• SMILES: C(=O)(c1oc(cc1)CSc1ccccc1)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1C(=O)c1ccc(o1)CSc1ccccc1
• InChI: InChI=1S/C21H26N2O3S/c1-16(24)22-13-12-17-7-5-6-14-23(17)21(25)20-11-10-18(26-20)15-27-19-8-3-2-4-9-19/h2-4,8-11,17H,5-7,12-15H2,1H3,(H,22,24)
• InChIKey: VKFMUBZBGIQQTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}piperidin-2-yl)ethyl]acetamide
• IUPAC传统名: N-[2-(1-{5-[(phenylsulfanyl)methyl]furan-2-carbonyl}piperidin-2-yl)ethyl]acetamide
• 别名: N-[2-(1-{5-[(phenylthio)methyl]-2-furoyl}-2-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.2197
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3364465
• LogD (pH = 7.4): 2.3364465
• Log P: 2.3364465
• 摩尔折射率: 108.8441 cm^3
• 极化性: 41.56833 Å^3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.7
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7