1-[3-(methylsulfanyl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide

• ChemBase编号: 836772
• 分子式: C21H27N3O2S
• 平均质量: 385.52298
• 单一同位素质量: 385.18239812
• SMILES: C(=O)(C1N(CCCSC)CCCC1)Nc1ccc(Oc2cnccc2)cc1
• Canonical SMILES: CSCCCN1CCCCC1C(=O)Nc1ccc(cc1)Oc1cccnc1
• InChI: InChI=1S/C21H27N3O2S/c1-27-15-5-14-24-13-3-2-7-20(24)21(25)23-17-8-10-18(11-9-17)26-19-6-4-12-22-16-19/h4,6,8-12,16,20H,2-3,5,7,13-15H2,1H3,(H,23,25)
• InChIKey: JOYSZXYNHKWPRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(methylsulfanyl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[3-(methylsulfanyl)propyl]-N-[4-(pyridin-3-yloxy)phenyl]piperidine-2-carboxamide
• 别名: 1-[3-(methylthio)propyl]-N-[4-(3-pyridinyloxy)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.69127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1451148
• LogD (pH = 7.4): 2.9190521
• Log P: 3.4556282
• 摩尔折射率: 112.1585 cm^3
• 极化性: 43.228462 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.26
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7