1-[(3-fluorophenyl)methyl]-N-{[4-(methylsulfanyl)phenyl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 511525
• 分子式: C21H23FN2O2S
• 平均质量: 386.4829232
• 单一同位素质量: 386.14642721
• SMILES: N1(C(=O)CCC(C(=O)NCc2ccc(SC)cc2)C1)Cc1cc(F)ccc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)C1CCC(=O)N(C1)Cc1cccc(c1)F
• InChI: InChI=1S/C21H23FN2O2S/c1-27-19-8-5-15(6-9-19)12-23-21(26)17-7-10-20(25)24(14-17)13-16-3-2-4-18(22)11-16/h2-6,8-9,11,17H,7,10,12-14H2,1H3,(H,23,26)
• InChIKey: BMEJILNBJZFVAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.1038861
• LogD (pH = 7.4): 3.1038861
• Log P: 3.1038861
• 摩尔折射率: 106.7609 cm^3
• 极化性: 40.878826 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.796455
• 质子受体: 2

Provided by Chembridge

• 质子供体: 1
• Log P: 3.13
• LOG S: -4.51
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2