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

• ChemBase编号: 723573
• 分子式: C19H22FN7O
• 平均质量: 383.4226832
• 单一同位素质量: 383.18698658
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)Cn1nnc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C19H22FN7O/c1-2-25-11-9-21-19(25)15-4-3-10-26(12-15)17(28)13-27-23-18(22-24-27)14-5-7-16(20)8-6-14/h5-9,11,15H,2-4,10,12-13H2,1H3
• InChIKey: RORHWTSFLXGYFU-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-(4-fluorophenyl)-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-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]ethanone
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[5-(4-fluorophenyl)-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): 1.8382745
• LogD (pH = 7.4): 2.510396
• Log P: 2.5400472
• 摩尔折射率: 125.2358 cm^3
• 极化性: 38.742622 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: 1.99
• LOG S: -3.69
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5