4-(1-ethyl-1H-imidazol-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine

• ChemBase编号: 589317
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1nn(cn1)Cc1ccc(C(=O)N2CCC(c3n(ccn3)CC)CC2)cc1
• Canonical SMILES: CCn1ccnc1C1CCN(CC1)C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C19H23N7O/c1-2-24-12-9-20-18(24)16-7-10-25(11-8-16)19(27)17-5-3-15(4-6-17)13-26-14-21-22-23-26/h3-6,9,12,14,16H,2,7-8,10-11,13H2,1H3
• InChIKey: CLZHVWYXKRHYRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[4-(1H-1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• IUPAC传统名: 4-(1-ethylimidazol-2-yl)-1-[4-(1,2,3,4-tetrazol-1-ylmethyl)benzoyl]piperidine
• 别名: 4-(1-ethyl-1H-imidazol-2-yl)-1-[4-(1H-tetrazol-1-ylmethyl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.54745156
• LogD (pH = 7.4): 1.1991572
• Log P: 1.2299582
• 摩尔折射率: 115.856 cm^3
• 极化性: 38.089424 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: 0.25
• LOG S: -3.39
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 5