1-cyclobutanecarbonyl-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 585752
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCc2ccc(SC)cc2)CC1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C19H26N2O2S/c1-24-17-7-5-14(6-8-17)13-20-18(22)15-9-11-21(12-10-15)19(23)16-3-2-4-16/h5-8,15-16H,2-4,9-13H2,1H3,(H,20,22)
• InChIKey: AWICXCSYBBUPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-{[4-(methylsulfanyl)phenyl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-[4-(methylthio)benzyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.566296
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4839625
• LogD (pH = 7.4): 2.483963
• Log P: 2.483963
• 摩尔折射率: 98.7318 cm^3
• 极化性: 38.2657 Å^3
• 极化表面积: 49.41 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: 2.16
• LOG S: -3.57
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5