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

• ChemBase编号: 474604
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: N1(C(=O)c2ccc(Cn3nnnc3)cc2)C(C(=O)OCC)CCCC1
• Canonical SMILES: CCOC(=O)C1CCCCN1C(=O)c1ccc(cc1)Cn1cnnn1
• InChI: InChI=1S/C17H21N5O3/c1-2-25-17(24)15-5-3-4-10-22(15)16(23)14-8-6-13(7-9-14)11-21-12-18-19-20-21/h6-9,12,15H,2-5,10-11H2,1H3
• InChIKey: IBHBYTOSSVHOHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4181848
• LogD (pH = 7.4): 1.418185
• Log P: 1.418185
• 摩尔折射率: 104.5086 cm^3
• 极化性: 34.41422 Å^3
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.39
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 6