5-[3-(piperazin-1-yl)phenyl]-N-(propan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 347994
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: s1c(C(=O)NC(C)C)ccc1c1cc(N2CCNCC2)ccc1
• Canonical SMILES: CC(NC(=O)c1ccc(s1)c1cccc(c1)N1CCNCC1)C
• InChI: InChI=1S/C18H23N3OS/c1-13(2)20-18(22)17-7-6-16(23-17)14-4-3-5-15(12-14)21-10-8-19-9-11-21/h3-7,12-13,19H,8-11H2,1-2H3,(H,20,22)
• InChIKey: MFUMJGRLKRSEOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(piperazin-1-yl)phenyl]-N-(propan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-isopropyl-5-[3-(piperazin-1-yl)phenyl]thiophene-2-carboxamide
• 别名: N-isopropyl-5-(3-piperazin-1-ylphenyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.601987
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.052563608
• LogD (pH = 7.4): 1.4682801
• Log P: 2.9498734
• 摩尔折射率: 96.1947 cm^3
• 极化性: 37.615578 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.38
• LOG S: -3.63
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4