5-chloro-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 694305
• 分子式: C15H23ClN2OS
• 平均质量: 314.87392
• 单一同位素质量: 314.12196205
• SMILES: c1(sc(cc1)Cl)C(=O)NCCC1CN(C(C)C)CCC1
• Canonical SMILES: CC(N1CCCC(C1)CCNC(=O)c1ccc(s1)Cl)C
• InChI: InChI=1S/C15H23ClN2OS/c1-11(2)18-9-3-4-12(10-18)7-8-17-15(19)13-5-6-14(16)20-13/h5-6,11-12H,3-4,7-10H2,1-2H3,(H,17,19)
• InChIKey: KOYYYOBONNSJKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[1-(propan-2-yl)piperidin-3-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(1-isopropylpiperidin-3-yl)ethyl]thiophene-2-carboxamide
• 别名: 5-chloro-N-[2-(1-isopropylpiperidin-3-yl)ethyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.638812
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.021447437
• LogD (pH = 7.4): 0.91070473
• Log P: 3.4358428
• 摩尔折射率: 84.9252 cm^3
• 极化性: 32.986137 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: 3.71
• LOG S: -4.67
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5