N-[3-(phenylsulfanyl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 764680
• 分子式: C21H28N2O2S
• 平均质量: 372.52422
• 单一同位素质量: 372.18714915
• SMILES: c1(oc(C(=O)NCCCSc2ccccc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: CC(c1ccc(o1)C(=O)NCCCSc1ccccc1)N1CCCCC1
• InChI: InChI=1S/C21H28N2O2S/c1-17(23-14-6-3-7-15-23)19-11-12-20(25-19)21(24)22-13-8-16-26-18-9-4-2-5-10-18/h2,4-5,9-12,17H,3,6-8,13-16H2,1H3,(H,22,24)
• InChIKey: YSZXSLOHAXCPGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(phenylsulfanyl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[3-(phenylsulfanyl)propyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[3-(phenylthio)propyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.9065485
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1215277
• LogD (pH = 7.4): 2.8891745
• Log P: 3.6222677
• 摩尔折射率: 109.1675 cm^3
• 极化性: 41.880676 Å^3
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.82
• LOG S: -5.18
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 8