1-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-3-carboxylic acid

• ChemBase ID: 652619
• Molecular Formular: C18H26N4O5
• Molecular Mass: 378.42284
• Monoisotopic Mass: 378.19031995
• SMILES: n1c(c(C(C(=O)O)(C)C)cnc1N1CC(C(=O)O)CCC1)N1CCOCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ncc(c(n1)N1CCOCC1)C(C(=O)O)(C)C
• InChI: InChI=1S/C18H26N4O5/c1-18(2,16(25)26)13-10-19-17(20-14(13)21-6-8-27-9-7-21)22-5-3-4-12(11-22)15(23)24/h10,12H,3-9,11H2,1-2H3,(H,23,24)(H,25,26)
• InChIKey: SGNLQGGKRVDUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[5-(1-carboxy-1-methylethyl)-4-(morpholin-4-yl)pyrimidin-2-yl]piperidine-3-carboxylic acid
• Synonyms: 1-[5-(1-carboxy-1-methylethyl)-4-morpholin-4-ylpyrimidin-2-yl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.42155
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.9023462
• LogD (pH = 7.4): -3.3215597
• Log P: 0.41338193
• Molar Refractivity: 99.5245 cm^3
• Polarizability: 36.989292 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: 1.03
• LOG S: -2.44
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 5