(2S)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-2-carboxamide

• ChemBase编号: 608244
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n1c(noc1CNC(=O)[C@H]1NCCCC1)Cc1sccc1
• Canonical SMILES: O=C([C@@H]1CCCCN1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C14H18N4O2S/c19-14(11-5-1-2-6-15-11)16-9-13-17-12(18-20-13)8-10-4-3-7-21-10/h3-4,7,11,15H,1-2,5-6,8-9H2,(H,16,19)/t11-/m0/s1
• InChIKey: MYUZTYWKRVWUTE-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-2-carboxamide
• IUPAC传统名: (2S)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-2-carboxamide
• 别名: (2S)-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.195882
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4202998
• LogD (pH = 7.4): 0.16682075
• Log P: 1.6511401
• 摩尔折射率: 80.1761 cm^3
• 极化性: 30.408455 Å^3
• 极化表面积: 80.05 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: 5
• 质子供体: 2
• Log P: 0.55
• LOG S: -1.9
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5