(3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 845045
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: C(=O)([C@@H]1C[C@H](C(=O)NCc2sccc2)CNC1)Nc1cc2c(cc1)CCC2
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)NCc1cccs1)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C21H25N3O2S/c25-20(23-13-19-5-2-8-27-19)16-9-17(12-22-11-16)21(26)24-18-7-6-14-3-1-4-15(14)10-18/h2,5-8,10,16-17,22H,1,3-4,9,11-13H2,(H,23,25)(H,24,26)/t16-,17+/m0/s1
• InChIKey: NECFLGGFEPFHJL-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3R,5S)-N3-(2,3-dihydro-1H-inden-5-yl)-N5-(thiophen-2-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3R,5S)-N-(2,3-dihydro-1H-inden-5-yl)-N'-(2-thienylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.234533
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.12410497
• LogD (pH = 7.4): 1.3521025
• Log P: 2.910867
• 摩尔折射率: 108.3871 cm^3
• 极化性: 41.151516 Å^3
• 极化表面积: 70.23 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: 3
• 质子供体: 3
• Log P: 3.49
• LOG S: -4.7
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 5