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

• ChemBase编号: 429390
• 分子式: C15H21N3O2S
• 平均质量: 307.41114
• 单一同位素质量: 307.13544793
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCSC)Cc1ncccc1
• Canonical SMILES: CSCCNC(=O)C1CCC(=O)N(C1)Cc1ccccn1
• InChI: InChI=1S/C15H21N3O2S/c1-21-9-8-17-15(20)12-5-6-14(19)18(10-12)11-13-4-2-3-7-16-13/h2-4,7,12H,5-6,8-11H2,1H3,(H,17,20)
• InChIKey: OUBZVKBCHGGEQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.428634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24697624
• LogD (pH = 7.4): 0.26443502
• Log P: 0.26466256
• 摩尔折射率: 83.6198 cm^3
• 极化性: 32.602276 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.07
• LOG S: -2.38
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5