4-hydroxy-1-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperidine-4-carboxylic acid

• ChemBase编号: 397292
• 分子式: C19H19N5O4
• 平均质量: 381.38526
• 单一同位素质量: 381.14370411
• SMILES: c1(n(nnn1)c1ccc(Oc2ccccc2)cc1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1nnnn1c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C19H19N5O4/c25-17(26)19(27)10-12-23(13-11-19)18-20-21-22-24(18)14-6-8-16(9-7-14)28-15-4-2-1-3-5-15/h1-9,27H,10-13H2,(H,25,26)
• InChIKey: XOASJOFYGSEYKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[1-(4-phenoxyphenyl)-1H-1,2,3,4-tetrazol-5-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[1-(4-phenoxyphenyl)-1,2,3,4-tetrazol-5-yl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[1-(4-phenoxyphenyl)-1H-tetrazol-5-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2093377
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.0588745
• LogD (pH = 7.4): -1.1163542
• Log P: 2.3274412
• 摩尔折射率: 102.9843 cm^3
• 极化性: 38.610863 Å^3
• 极化表面积: 113.6 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: 7
• 质子供体: 2
• Log P: 1.73
• LOG S: -3.06
• 极化表面积: 113.6 Å^2
• 可自由旋转的化学键: 5