N-({1-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

• ChemBase编号: 334949
• 分子式: C14H19N7O2S
• 平均质量: 349.41136
• 单一同位素质量: 349.13209388
• SMILES: n1(c(nnn1)N)CC(=O)N1CC(CNC(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cccs1)Cn1nnnc1N
• InChI: InChI=1S/C14H19N7O2S/c15-14-17-18-19-21(14)9-12(22)20-5-1-3-10(8-20)7-16-13(23)11-4-2-6-24-11/h2,4,6,10H,1,3,5,7-9H2,(H,16,23)(H2,15,17,19)
• InChIKey: QAYLBTGJWRRPCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• IUPAC传统名: N-({1-[2-(5-amino-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide
• 别名: N-({1-[2-(5-amino-1H-tetrazol-1-yl)acetyl]piperidin-3-yl}methyl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.15574
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3743343
• LogD (pH = 7.4): -0.3743338
• Log P: -0.37433374
• 摩尔折射率: 102.5137 cm^3
• 极化性: 33.00671 Å^3
• 极化表面积: 119.03 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: -0.44
• LOG S: -2.68
• 极化表面积: 119.03 Å^2
• 可自由旋转的化学键: 5