1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase编号: 494415
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1n[nH]c(n1)C1CCN(C(=O)c2cc(c(cc2)OCC=C)OCC)CC1
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C18H23N5O3/c1-3-11-26-15-6-5-14(12-16(15)25-4-2)18(24)23-9-7-13(8-10-23)17-19-21-22-20-17/h3,5-6,12-13H,1,4,7-11H2,2H3,(H,19,20,21,22)
• InChIKey: IGTUFHGBINKNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC传统名: 1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• 别名: 1-[4-(allyloxy)-3-ethoxybenzoyl]-4-(1H-tetrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 4.371386
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.65618736
• LogD (pH = 7.4): 0.09668043
• Log P: 1.6925102
• 摩尔折射率: 100.265 cm^3
• 极化性: 36.65908 Å^3
• 极化表面积: 93.23 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: 6
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.6
• 极化表面积: 93.23 Å^2
• 可自由旋转的化学键: 7