5-(4-methoxyphenyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}furan-2-carboxamide

• ChemBase编号: 371723
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: c1(oc(cc1)c1ccc(cc1)OC)C(=O)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1ccc(o1)c1ccc(cc1)OC
• InChI: InChI=1S/C20H26N2O3S/c1-24-17-5-3-15(4-6-17)18-7-8-19(25-18)20(23)21-16-9-11-22(12-10-16)13-14-26-2/h3-8,16H,9-14H2,1-2H3,(H,21,23)
• InChIKey: OFBFKWMMVRLDPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-methoxyphenyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}furan-2-carboxamide
• IUPAC传统名: 5-(4-methoxyphenyl)-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}furan-2-carboxamide
• 别名: 5-(4-methoxyphenyl)-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-2-furamide

理论计算性质

JChem

• Acid pKa: 14.687297
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6289667
• LogD (pH = 7.4): 1.098571
• Log P: 2.3365393
• 摩尔折射率: 106.4779 cm^3
• 极化性: 42.092297 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.34
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 7