N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide

• ChemBase编号: 556878
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: c1(C(=O)NCC2CN(C3CC(NC(C3)(C)C)(C)C)CC2)cscc1
• Canonical SMILES: O=C(c1cscc1)NCC1CCN(C1)C1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C19H31N3OS/c1-18(2)9-16(10-19(3,4)21-18)22-7-5-14(12-22)11-20-17(23)15-6-8-24-13-15/h6,8,13-14,16,21H,5,7,9-12H2,1-4H3,(H,20,23)
• InChIKey: UBTPTXKOJPWCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide
• IUPAC传统名: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide
• 别名: N-{[1-(2,2,6,6-tetramethylpiperidin-4-yl)pyrrolidin-3-yl]methyl}thiophene-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.95782
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.2846093
• LogD (pH = 7.4): -2.3690233
• Log P: 1.9504607
• 摩尔折射率: 100.9786 cm^3
• 极化性: 39.19839 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: 3
• 质子供体: 2
• Log P: 3.33
• LOG S: -4.59
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 4