1-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 597444
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CCC(C(=O)O)CC1)N1CCOCC1
• Canonical SMILES: OC(=O)C1CCN(CC1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H26N4O5/c1-18(2,16(25)26)13-11-19-17(20-14(13)21-7-9-27-10-8-21)22-5-3-12(4-6-22)15(23)24/h11-12H,3-10H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: IWWXOGRKAFSKLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-4-carboxylic acid
• Synonyms: 1-[5-(1-carboxy-1-methylethyl)-4-morpholin-4-ylpyrimidin-2-yl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3562796
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -1.0828602
• LogD (pH = 7.4): -3.492169
• Log P: 0.23463851
• Molar Refractivity: 99.6785 cm^3
• Polarizability: 36.989307 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.99
• LOG S: -2.41
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 5