ethyl 3-(2-phenoxyethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate

• ChemBase编号: 854579
• 分子式: C24H27N5O4
• 平均质量: 449.50228
• 单一同位素质量: 449.20630437
• SMILES: n1(nnnc1)c1ccc(C(=O)N2CC(C(=O)OCC)(CCOc3ccccc3)CCC2)cc1
• Canonical SMILES: CCOC(=O)C1(CCCN(C1)C(=O)c1ccc(cc1)n1cnnn1)CCOc1ccccc1
• InChI: InChI=1S/C24H27N5O4/c1-2-32-23(31)24(14-16-33-21-7-4-3-5-8-21)13-6-15-28(17-24)22(30)19-9-11-20(12-10-19)29-18-25-26-27-29/h3-5,7-12,18H,2,6,13-17H2,1H3
• InChIKey: PFCWOXFAYUMNIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 3-(2-phenoxyethyl)-1-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 3-(2-phenoxyethyl)-1-[4-(1,2,3,4-tetrazol-1-yl)benzoyl]piperidine-3-carboxylate
• 别名: ethyl 3-(2-phenoxyethyl)-1-[4-(1H-tetrazol-1-yl)benzoyl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9384384
• LogD (pH = 7.4): 2.9384387
• Log P: 2.9384387
• 摩尔折射率: 124.9009 cm^3
• 极化性: 47.23321 Å^3
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 3.79
• LOG S: -4.33
• 极化表面积: 99.44 Å^2
• 可自由旋转的化学键: 7