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

• ChemBase编号: 474099
• 分子式: C15H19N5O3
• 平均质量: 317.34306
• 单一同位素质量: 317.14878949
• SMILES: n1(c(nnn1)N1CCC(C(=O)O)(CC1)O)C(c1ccccc1)C
• Canonical SMILES: OC(=O)C1(O)CCN(CC1)c1nnnn1C(c1ccccc1)C
• InChI: InChI=1S/C15H19N5O3/c1-11(12-5-3-2-4-6-12)20-14(16-17-18-20)19-9-7-15(23,8-10-19)13(21)22/h2-6,11,23H,7-10H2,1H3,(H,21,22)
• InChIKey: MIJGQZVZLDGSKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3064234
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.866584
• LogD (pH = 7.4): -2.1145046
• Log P: 1.3102437
• 摩尔折射率: 96.3166 cm^3
• 极化性: 31.25845 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: -0.33
• LOG S: -2.15
• 极化表面积: 104.37 Å^2
• 可自由旋转的化学键: 4