2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 617643
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(nnnc1C)CC(=O)N1CC(COc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCN(C1)C(=O)Cn1nnnc1C
• InChI: InChI=1S/C17H23N5O2/c1-13-5-7-16(8-6-13)24-12-15-4-3-9-21(10-15)17(23)11-22-14(2)18-19-20-22/h5-8,15H,3-4,9-12H2,1-2H3
• InChIKey: XWWSHWYGFYJRHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(5-methyl-1,2,3,4-tetrazol-1-yl)-1-[3-(4-methylphenoxymethyl)piperidin-1-yl]ethanone
• 别名: 3-[(4-methylphenoxy)methyl]-1-[(5-methyl-1H-tetrazol-1-yl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2619588
• LogD (pH = 7.4): 1.2619593
• Log P: 1.2619593
• 摩尔折射率: 103.4201 cm^3
• 极化性: 34.426563 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: 1.78
• LOG S: -3.12
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5