N-(2,5-di-tert-butylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide

• ChemBase编号: 357915
• 分子式: C23H38N4O
• 平均质量: 386.57402
• 单一同位素质量: 386.30456186
• SMILES: C(=O)(N1CCN(CC1)C1CCNC1)Nc1c(ccc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C1CNCC1)Nc1cc(ccc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C23H38N4O/c1-22(2,3)17-7-8-19(23(4,5)6)20(15-17)25-21(28)27-13-11-26(12-14-27)18-9-10-24-16-18/h7-8,15,18,24H,9-14,16H2,1-6H3,(H,25,28)
• InChIKey: AOCDKBFEKJWPHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-di-tert-butylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• IUPAC传统名: N-(2,5-di-tert-butylphenyl)-4-(pyrrolidin-3-yl)piperazine-1-carboxamide
• 别名: N-(2,5-di-tert-butylphenyl)-4-pyrrolidin-3-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.350291
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56415594
• LogD (pH = 7.4): 0.8433666
• Log P: 3.8457932
• 摩尔折射率: 118.064 cm^3
• 极化性: 45.417393 Å^3
• 极化表面积: 47.61 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: 3.69
• LOG S: -5.17
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4