N-methyl-5-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide

• ChemBase编号: 847809
• 分子式: C18H24N2O2S
• 平均质量: 332.46036
• 单一同位素质量: 332.15584902
• SMILES: c1(oc(cc1)CN1C(CCc2sccc2)CCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCCC1CCc1cccs1
• InChI: InChI=1S/C18H24N2O2S/c1-19-18(21)17-10-8-15(22-17)13-20-11-3-2-5-14(20)7-9-16-6-4-12-23-16/h4,6,8,10,12,14H,2-3,5,7,9,11,13H2,1H3,(H,19,21)
• InChIKey: MPIHVFIJEPRQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• 别名: N-methyl-5-({2-[2-(2-thienyl)ethyl]-1-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.806975
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.47142068
• LogD (pH = 7.4): 2.2379737
• Log P: 3.2499242
• 摩尔折射率: 93.6689 cm^3
• 极化性: 35.572163 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: 2.84
• LOG S: -4.05
• 极化表面积: 45.48 Å^2
• 可自由旋转的化学键: 6