3-(2-methylphenoxymethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine

• ChemBase编号: 550061
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CC(COc3c(C)cccc3)CCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnn1)N1CCCC(C1)COc1ccccc1C
• InChI: InChI=1S/C21H23N5O2/c1-16-5-2-3-7-20(16)28-14-17-6-4-12-25(13-17)21(27)18-8-10-19(11-9-18)26-15-22-23-24-26/h2-3,5,7-11,15,17H,4,6,12-14H2,1H3
• InChIKey: QWNQVWWBPSQUAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9764524
• LogD (pH = 7.4): 2.9764526
• Log P: 2.9764526
• 摩尔折射率: 109.6093 cm^3
• 极化性: 40.848114 Å^3
• 极化表面积: 73.14 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: 2.3
• LOG S: -3.92
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5