4-(4-ethoxy-3-methylphenyl)-1-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]butan-1-one

• ChemBase编号: 588842
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1n[nH]c(n1)C1CCN(C(=O)CCCc2cc(c(cc2)OCC)C)CC1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C19H27N5O2/c1-3-26-17-8-7-15(13-14(17)2)5-4-6-18(25)24-11-9-16(10-12-24)19-20-22-23-21-19/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,20,21,22,23)
• InChIKey: NGOGXGHYJMEMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-1-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-1-[4-(1H-1,2,3,4-tetrazol-5-yl)piperidin-1-yl]butan-1-one
• 别名: 1-[4-(4-ethoxy-3-methylphenyl)butanoyl]-4-(1H-tetrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 4.3713865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4653329
• LogD (pH = 7.4): 0.905826
• Log P: 2.5016558
• 摩尔折射率: 102.9337 cm^3
• 极化性: 38.176147 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.95
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 7