3-[2-(4-fluorophenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine

• ChemBase编号: 857369
• 分子式: C21H22FN5O
• 平均质量: 379.4306832
• 单一同位素质量: 379.18083857
• SMILES: C(=O)(N1CC(CCc2ccc(F)cc2)CCC1)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Fc1ccc(cc1)CCC1CCCN(C1)C(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C21H22FN5O/c22-17-11-9-15(10-12-17)7-8-16-4-3-13-27(14-16)21(28)19-6-2-1-5-18(19)20-23-25-26-24-20/h1-2,5-6,9-12,16H,3-4,7-8,13-14H2,(H,23,24,25,26)
• InChIKey: AUSRCMAXZOONOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-fluorophenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• IUPAC传统名: 3-[2-(4-fluorophenyl)ethyl]-1-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]piperidine
• 别名: 3-[2-(4-fluorophenyl)ethyl]-1-[2-(1H-tetrazol-5-yl)benzoyl]piperidine

理论计算性质

JChem

• Acid pKa: 4.1332936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7433653
• LogD (pH = 7.4): 2.3303092
• Log P: 3.9327805
• 摩尔折射率: 118.419 cm^3
• 极化性: 39.842785 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.38
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5