4-(1-methyl-1H-imidazol-2-yl)-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine

• ChemBase编号: 465445
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(nnn1C)c1ccc(C(=O)N2CCC(c3n(ccn3)C)CC2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C18H21N7O/c1-23-12-9-19-17(23)14-7-10-25(11-8-14)18(26)15-5-3-13(4-6-15)16-20-22-24(2)21-16/h3-6,9,12,14H,7-8,10-11H2,1-2H3
• InChIKey: UVJVVOGKQBNPPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-[4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC传统名: 1-[4-(2-methyl-1,2,3,4-tetrazol-5-yl)benzoyl]-4-(1-methylimidazol-2-yl)piperidine
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2111051
• LogD (pH = 7.4): 1.9094489
• Log P: 1.9427586
• 摩尔折射率: 121.5964 cm^3
• 极化性: 36.914646 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.19
• LOG S: -3.23
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3