N-[2-phenyl-2-(piperidin-1-yl)ethyl]thiophene-3-carboxamide

• ChemBase编号: 733739
• 分子式: C18H22N2OS
• 平均质量: 314.44508
• 单一同位素质量: 314.14528433
• SMILES: c1(C(=O)NCC(N2CCCCC2)c2ccccc2)cscc1
• Canonical SMILES: O=C(c1cscc1)NCC(c1ccccc1)N1CCCCC1
• InChI: InChI=1S/C18H22N2OS/c21-18(16-9-12-22-14-16)19-13-17(15-7-3-1-4-8-15)20-10-5-2-6-11-20/h1,3-4,7-9,12,14,17H,2,5-6,10-11,13H2,(H,19,21)
• InChIKey: JLTNRBBPRXLELE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-phenyl-2-(piperidin-1-yl)ethyl]thiophene-3-carboxamide
• IUPAC传统名: N-[2-phenyl-2-(piperidin-1-yl)ethyl]thiophene-3-carboxamide
• 别名: N-(2-phenyl-2-piperidin-1-ylethyl)thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.9356365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8598925
• LogD (pH = 7.4): 2.6339312
• Log P: 3.481255
• 摩尔折射率: 91.5828 cm^3
• 极化性: 35.10115 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.92
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5