4-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperazine-2-carboxylic acid

• ChemBase编号: 414874
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: c1(N2CC(C(=O)O)NCC2)cc(N2CCC(CC2)O)ncn1
• Canonical SMILES: OC1CCN(CC1)c1ncnc(c1)N1CCNC(C1)C(=O)O
• InChI: InChI=1S/C14H21N5O3/c20-10-1-4-18(5-2-10)12-7-13(17-9-16-12)19-6-3-15-11(8-19)14(21)22/h7,9-11,15,20H,1-6,8H2,(H,21,22)
• InChIKey: JXXKORYWHHQFQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperazine-2-carboxylic acid
• 别名: 4-[6-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.109163
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -3.5441053
• LogD (pH = 7.4): -2.601278
• Log P: -2.585561
• 摩尔折射率: 82.5161 cm^3
• 极化性: 30.510925 Å^3
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -1.03
• LOG S: -2.63
• 极化表面积: 101.82 Å^2
• 可自由旋转的化学键: 3