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

• ChemBase编号: 422541
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(nnnc1)c1cc(OCC(=O)N2CCC(c3n(ccn3)C)CC2)ccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)COc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C18H21N7O2/c1-23-10-7-19-18(23)14-5-8-24(9-6-14)17(26)12-27-16-4-2-3-15(11-16)25-13-20-21-22-25/h2-4,7,10-11,13-14H,5-6,8-9,12H2,1H3
• InChIKey: KAXMQDZTULYTSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]-2-[3-(1H-1,2,3,4-tetrazol-1-yl)phenoxy]ethan-1-one
• IUPAC传统名: 1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]-2-[3-(1,2,3,4-tetrazol-1-yl)phenoxy]ethanone
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-{[3-(1H-tetrazol-1-yl)phenoxy]acetyl}piperidine

理论计算性质

JChem

• Acid pKa: 16.58623
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.22652553
• LogD (pH = 7.4): 0.4367312
• Log P: 0.46936467
• 摩尔折射率: 101.2447 cm^3
• 极化性: 37.903946 Å^3
• 极化表面积: 90.96 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: 6
• 质子供体: 0
• Log P: 0.09
• LOG S: -3.27
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5