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

• ChemBase ID: 381532
• Molecular Formular: C15H22N4O4
• Molecular Mass: 322.35958
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-hydroxy-1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 4-hydroxy-1-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1165497
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -1.3757576
• LogD (pH = 7.4): -1.9591589
• Log P: -1.3618442
• Molar Refractivity: 85.1912 cm^3
• Polarizability: 31.483862 Å^3
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.32
• LOG S: -0.88
• Polar Surface Area: 110.02 Å^2
• Rotatable Bonds: 3