N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide

• ChemBase编号: 402423
• 分子式: C23H28N2O2S
• 平均质量: 396.54562
• 单一同位素质量: 396.18714915
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)CCCc1ccccc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)CCCc1ccccc1
• InChI: InChI=1S/C23H28N2O2S/c1-28-21-12-9-19(10-13-21)16-24-23(27)20-11-14-22(26)25(17-20)15-5-8-18-6-3-2-4-7-18/h2-4,6-7,9-10,12-13,20H,5,8,11,14-17H2,1H3,(H,24,27)
• InChIKey: NEEVQRXSTMZQLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• IUPAC传统名: N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxamide
• 别名: N-[4-(methylthio)benzyl]-6-oxo-1-(3-phenylpropyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.485862
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.694414
• LogD (pH = 7.4): 3.6944141
• Log P: 3.6944141
• 摩尔折射率: 115.9005 cm^3
• 极化性: 44.91237 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.75
• LOG S: -4.96
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7