1-ethyl-3-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}piperidine

• ChemBase编号: 602648
• 分子式: C17H21N7O
• 平均质量: 339.39494
• 单一同位素质量: 339.18075833
• SMILES: c1(n(c2ccc(Oc3nnn[nH]3)cc2)ccn1)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nccn1c1ccc(cc1)Oc1nnn[nH]1
• InChI: InChI=1S/C17H21N7O/c1-2-23-10-3-4-13(12-23)16-18-9-11-24(16)14-5-7-15(8-6-14)25-17-19-21-22-20-17/h5-9,11,13H,2-4,10,12H2,1H3,(H,19,20,21,22)
• InChIKey: FWZQNNVNBWYZTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}piperidine
• IUPAC传统名: 1-ethyl-3-{1-[4-(1H-1,2,3,4-tetrazol-5-yloxy)phenyl]imidazol-2-yl}piperidine
• 别名: 1-ethyl-3-{1-[4-(1H-tetrazol-5-yloxy)phenyl]-1H-imidazol-2-yl}piperidine

理论计算性质

Provided by Chembridge

• 极化表面积: 84.75 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1
• Log P: 2.48
• LOG S: -2.79

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 1.657553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12222972
• LogD (pH = 7.4): 0.29134634
• Log P: 0.26741165
• 摩尔折射率: 106.7427 cm^3
• 极化性: 36.42272 Å^3
• 极化表面积: 84.75 Å^2