(3S,5R)-N3-(4-methylphenyl)-N5-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3,5-dicarboxamide

• ChemBase编号: 856351
• 分子式: C22H27N3O2S
• 平均质量: 397.53368
• 单一同位素质量: 397.18239812
• SMILES: C(=O)([C@H]1C[C@@H](C(=O)NCc2ccc(SC)cc2)CNC1)Nc1ccc(cc1)C
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)[C@H]1CNC[C@H](C1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C22H27N3O2S/c1-15-3-7-19(8-4-15)25-22(27)18-11-17(13-23-14-18)21(26)24-12-16-5-9-20(28-2)10-6-16/h3-10,17-18,23H,11-14H2,1-2H3,(H,24,26)(H,25,27)/t17-,18+/m1/s1
• InChIKey: RWAMWFZAJTXKFO-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(4-methylphenyl)-N5-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(4-methylphenyl)-N5-{[4-(methylsulfanyl)phenyl]methyl}piperidine-3,5-dicarboxamide
• 别名: (3S*,5R*)-N-(4-methylphenyl)-N'-[4-(methylthio)benzyl]piperidine-3,5-dicarboxamide

理论计算性质

JChem

• Acid pKa: 14.290235
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.09696658
• LogD (pH = 7.4): 1.573174
• Log P: 3.1319387
• 摩尔折射率: 116.4161 cm^3
• 极化性: 44.504986 Å^3
• 极化表面积: 70.23 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: 3
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.35
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6