(3S,5R)-N-(4-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 783924
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)Nc2ccc(cc2)C)CNC1)N1CCSCC1
• Canonical SMILES: O=C([C@@H]1CNC[C@@H](C1)C(=O)N1CCSCC1)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H25N3O2S/c1-13-2-4-16(5-3-13)20-17(22)14-10-15(12-19-11-14)18(23)21-6-8-24-9-7-21/h2-5,14-15,19H,6-12H2,1H3,(H,20,22)/t14-,15+/m0/s1
• InChIKey: PMOGSOAVZQPGLT-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N-(4-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3S,5R)-N-(4-methylphenyl)-5-(thiomorpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3S*,5R*)-N-(4-methylphenyl)-5-(thiomorpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.323894
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6707578
• LogD (pH = 7.4): -0.19435194
• Log P: 1.3640832
• 摩尔折射率: 99.3014 cm^3
• 极化性: 37.887238 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.99
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 3