1-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}-2-[4-(1H-1,2,3,4-tetrazol-1-yl)phenyl]ethan-1-one

• ChemBase编号: 714446
• 分子式: C20H25N7O2
• 平均质量: 395.4582
• 单一同位素质量: 395.20697308
• SMILES: c1(C2CN(C(=O)Cc3ccc(n4nnnc4)cc3)CCC2)n(ccn1)CCOC
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)C(=O)Cc1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C20H25N7O2/c1-29-12-11-25-10-8-21-20(25)17-3-2-9-26(14-17)19(28)13-16-4-6-18(7-5-16)27-15-22-23-24-27/h4-8,10,15,17H,2-3,9,11-14H2,1H3
• InChIKey: OANBOEIUSCFAKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23712821
• LogD (pH = 7.4): 0.8679119
• Log P: 0.8957329
• 摩尔折射率: 110.894 cm^3
• 极化性: 41.587475 Å^3
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.52
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 7