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

• ChemBase编号: 607543
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: C(=O)(c1cc2cc(oc2cc1)C)NC1CCN(CC1)CCSC
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C18H24N2O2S/c1-13-11-15-12-14(3-4-17(15)22-13)18(21)19-16-5-7-20(8-6-16)9-10-23-2/h3-4,11-12,16H,5-10H2,1-2H3,(H,19,21)
• InChIKey: NOFTZLXKXXGITE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.921328
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.792356
• LogD (pH = 7.4): 0.91613436
• Log P: 2.2254221
• 摩尔折射率: 96.6009 cm^3
• 极化性: 37.89798 Å^3
• 极化表面积: 45.48 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: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.97
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 5