N-[3-(methylsulfanyl)propyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 381237
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCCSC)Cc1ncccc1
• Canonical SMILES: CSCCCNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C16H23N3O2S/c1-22-10-4-9-18-16(21)13-6-7-15(20)19(11-13)12-14-5-2-3-8-17-14/h2-3,5,8,13H,4,6-7,9-12H2,1H3,(H,18,21)
• InChIKey: XFXVQCCGZTYEQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(methylsulfanyl)propyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: N-[3-(methylsulfanyl)propyl]-6-oxo-1-(pyridin-2-ylmethyl)piperidine-3-carboxamide
• 别名: N-[3-(methylthio)propyl]-6-oxo-1-(2-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.517941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4628434
• LogD (pH = 7.4): 0.48030224
• Log P: 0.4805298
• 摩尔折射率: 88.3312 cm^3
• 极化性: 34.439766 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.39
• LOG S: -2.77
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6