4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-N-(thiophen-2-yl)piperidine-1-carboxamide

• ChemBase编号: 597138
• 分子式: C19H31N3OS
• 平均质量: 349.53394
• 单一同位素质量: 349.21878363
• SMILES: C(=O)(Nc1sccc1)N1CCC(C2CN(CC(C)(C)C)CC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C1CCN(C1)CC(C)(C)C)Nc1cccs1
• InChI: InChI=1S/C19H31N3OS/c1-19(2,3)14-21-9-6-16(13-21)15-7-10-22(11-8-15)18(23)20-17-5-4-12-24-17/h4-5,12,15-16H,6-11,13-14H2,1-3H3,(H,20,23)
• InChIKey: SWXKOWZGJKXGAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-N-(thiophen-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[1-(2,2-dimethylpropyl)pyrrolidin-3-yl]-N-(thiophen-2-yl)piperidine-1-carboxamide
• 别名: 4-[1-(2,2-dimethylpropyl)-3-pyrrolidinyl]-N-2-thienyl-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.971014
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.14800966
• LogD (pH = 7.4): 0.60443324
• Log P: 3.065657
• 摩尔折射率: 101.4862 cm^3
• 极化性: 39.010815 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.59
• LOG S: -4.79
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4