1-(1,2-oxazol-3-ylmethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide

• ChemBase编号: 741151
• 分子式: C17H19N7O2
• 平均质量: 353.37846
• 单一同位素质量: 353.16002288
• SMILES: n1(nnnc1)c1ccc(NC(=O)C2CCN(Cc3nocc3)CC2)cc1
• Canonical SMILES: O=C(C1CCN(CC1)Cc1nocc1)Nc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C17H19N7O2/c25-17(13-5-8-23(9-6-13)11-15-7-10-26-20-15)19-14-1-3-16(4-2-14)24-12-18-21-22-24/h1-4,7,10,12-13H,5-6,8-9,11H2,(H,19,25)
• InChIKey: SJFJUPJSCHQIGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,2-oxazol-3-ylmethyl)-N-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(1,2-oxazol-3-ylmethyl)-N-[4-(1,2,3,4-tetrazol-1-yl)phenyl]piperidine-4-carboxamide
• 别名: 1-(3-isoxazolylmethyl)-N-[4-(1H-tetrazol-1-yl)phenyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.945746
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.70319784
• LogD (pH = 7.4): 0.7279715
• Log P: 0.9054968
• 摩尔折射率: 99.1146 cm^3
• 极化性: 36.149776 Å^3
• 极化表面积: 101.97 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: 8
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.69
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5