1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethan-1-one

• ChemBase编号: 733751
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1(nc(nn1)c1ccccc1)CC(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Cn1nnc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N7O/c1-2-24-12-10-20-19(24)16-9-6-11-25(13-16)17(27)14-26-22-18(21-23-26)15-7-4-3-5-8-15/h3-5,7-8,10,12,16H,2,6,9,11,13-14H2,1H3
• InChIKey: XOQMUWMBXBJYDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)ethan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)ethanone
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-[(5-phenyl-2H-tetrazol-2-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6913038
• LogD (pH = 7.4): 2.3634253
• Log P: 2.3930764
• 摩尔折射率: 125.0194 cm^3
• 极化性: 39.045216 Å^3
• 极化表面积: 81.73 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: 0
• Log P: 1.77
• LOG S: -3.38
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5