N-benzyl-3-[(thiophen-2-ylformamido)methyl]piperidine-1-carboxamide

• ChemBase编号: 548221
• 分子式: C19H23N3O2S
• 平均质量: 357.46982
• 单一同位素质量: 357.15109799
• SMILES: C(=O)(N1CC(CNC(=O)c2sccc2)CCC1)NCc1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccs1)NCc1ccccc1
• InChI: InChI=1S/C19H23N3O2S/c23-18(17-9-5-11-25-17)20-13-16-8-4-10-22(14-16)19(24)21-12-15-6-2-1-3-7-15/h1-3,5-7,9,11,16H,4,8,10,12-14H2,(H,20,23)(H,21,24)
• InChIKey: HMZSQTDBUOWGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-3-[(thiophen-2-ylformamido)methyl]piperidine-1-carboxamide
• IUPAC传统名: N-benzyl-3-[(thiophen-2-ylformamido)methyl]piperidine-1-carboxamide
• 别名: N-benzyl-3-{[(2-thienylcarbonyl)amino]methyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.064638
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.330905
• LogD (pH = 7.4): 2.330905
• Log P: 2.3309052
• 摩尔折射率: 99.5505 cm^3
• 极化性: 37.780476 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 2.46
• LOG S: -5.5
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5