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

• ChemBase编号: 607758
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(n(nnn1)c1ccc(cc1)c1ccccc1)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1nnnn1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C19H19N5O3/c25-17(26)19(27)10-12-23(13-11-19)18-20-21-22-24(18)16-8-6-15(7-9-16)14-4-2-1-3-5-14/h1-9,27H,10-13H2,(H,25,26)
• InChIKey: CFQZOEPLOOMICR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2821877
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.27459165
• LogD (pH = 7.4): -0.95544267
• Log P: 2.4743795
• 摩尔折射率: 101.8797 cm^3
• 极化性: 39.17932 Å^3
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.75
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4