N-[2-(propylsulfanyl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide

• ChemBase编号: 657362
• 分子式: C20H29N3O2S
• 平均质量: 375.52816
• 单一同位素质量: 375.19804818
• SMILES: C(=O)(N1CCC(C(=O)N2CCCC2)CC1)Nc1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1NC(=O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C20H29N3O2S/c1-2-15-26-18-8-4-3-7-17(18)21-20(25)23-13-9-16(10-14-23)19(24)22-11-5-6-12-22/h3-4,7-8,16H,2,5-6,9-15H2,1H3,(H,21,25)
• InChIKey: QJEXRYTUTHMAJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(propylsulfanyl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• IUPAC传统名: N-[2-(propylsulfanyl)phenyl]-4-(pyrrolidine-1-carbonyl)piperidine-1-carboxamide
• 别名: N-[2-(propylthio)phenyl]-4-(pyrrolidin-1-ylcarbonyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.450085
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8478494
• LogD (pH = 7.4): 2.8478463
• Log P: 2.8478498
• 摩尔折射率: 109.0103 cm^3
• 极化性: 41.2402 Å^3
• 极化表面积: 52.65 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: 2.68
• LOG S: -4.23
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5