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

• ChemBase编号: 542050
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: c1(C2CN(C(=O)COc3ccc(n4nnnc4)cc3)CCC2)n(ccn1)CC
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)COc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C19H23N7O2/c1-2-24-11-9-20-19(24)15-4-3-10-25(12-15)18(27)13-28-17-7-5-16(6-8-17)26-14-21-22-23-26/h5-9,11,14-15H,2-4,10,12-13H2,1H3
• InChIKey: DKDGKYZNGPKPLL-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-[4-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-2-[4-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: 3-(1-ethyl-1H-imidazol-2-yl)-1-{[4-(1H-tetrazol-1-yl)phenoxy]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 16.580114
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.31325924
• LogD (pH = 7.4): 0.9530285
• Log P: 0.9820801
• 摩尔折射率: 105.8393 cm^3
• 极化性: 39.735744 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.55
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 6