4-hydroxy-1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase编号: 381532
• 分子式: C15H22N4O4
• 平均质量: 322.35958
• 单一同位素质量: 322.1641052
• SMILES: n1c(N2CCC(C(=O)O)(CC2)O)nccc1N1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)c1ccnc(n1)N1CCC(CC1)(O)C(=O)O
• InChI: InChI=1S/C15H22N4O4/c20-11-2-1-7-19(10-11)12-3-6-16-14(17-12)18-8-4-15(23,5-9-18)13(21)22/h3,6,11,20,23H,1-2,4-5,7-10H2,(H,21,22)
• InChIKey: KNCYCYOZFUKYNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-hydroxy-1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• 别名: 4-hydroxy-1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1165497
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -1.3757576
• LogD (pH = 7.4): -1.9591589
• Log P: -1.3618442
• 摩尔折射率: 85.1912 cm^3
• 极化性: 31.483862 Å^3
• 极化表面积: 110.02 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: -0.32
• LOG S: -0.88
• 极化表面积: 110.02 Å^2
• 可自由旋转的化学键: 3