N-methyl-2-{1-[2-phenyl-2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]piperidin-4-yl}acetamide

• ChemBase编号: 782826
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: n1(C(C(=O)N2CCC(CC(=O)NC)CC2)c2ccccc2)nnnc1
• Canonical SMILES: CNC(=O)CC1CCN(CC1)C(=O)C(n1cnnn1)c1ccccc1
• InChI: InChI=1S/C17H22N6O2/c1-18-15(24)11-13-7-9-22(10-8-13)17(25)16(23-12-19-20-21-23)14-5-3-2-4-6-14/h2-6,12-13,16H,7-11H2,1H3,(H,18,24)
• InChIKey: WMRFDJHHILZTCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.410513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08597931
• LogD (pH = 7.4): 0.08597951
• Log P: 0.085979514
• 摩尔折射率: 105.2686 cm^3
• 极化性: 35.12617 Å^3
• 极化表面积: 93.01 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: 1
• Log P: 0.64
• LOG S: -2.24
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 5