2-(3-methoxypropyl)-N-[4-(methylsulfanyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 657791
• 分子式: C17H26N2O2S
• 平均质量: 322.46554
• 单一同位素质量: 322.17149908
• SMILES: C(=O)(N1C(CCCOC)CCCC1)Nc1ccc(SC)cc1
• Canonical SMILES: COCCCC1CCCCN1C(=O)Nc1ccc(cc1)SC
• InChI: InChI=1S/C17H26N2O2S/c1-21-13-5-7-15-6-3-4-12-19(15)17(20)18-14-8-10-16(22-2)11-9-14/h8-11,15H,3-7,12-13H2,1-2H3,(H,18,20)
• InChIKey: NDFXWCLRUBBFEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.444731
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.39346
• LogD (pH = 7.4): 3.3934596
• Log P: 3.39346
• 摩尔折射率: 94.5157 cm^3
• 极化性: 35.920322 Å^3
• 极化表面积: 41.57 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: 2
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.81
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6