(3S,5S)-5-(morpholine-4-carbonyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 851739
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: [C@H]1(C(=O)N2CCOCC2)C[C@H](C(=O)O)CN(C1)Cc1cnc(nc1)CCC
• Canonical SMILES: CCCc1ncc(cn1)CN1C[C@H](C[C@@H](C1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-2-3-17-20-9-14(10-21-17)11-22-12-15(8-16(13-22)19(25)26)18(24)23-4-6-27-7-5-23/h9-10,15-16H,2-8,11-13H2,1H3,(H,25,26)/t15-,16-/m0/s1
• InChIKey: RUDQDSYKZGFUKO-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-5-(morpholine-4-carbonyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-5-(morpholine-4-carbonyl)-1-[(2-propylpyrimidin-5-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-5-(4-morpholinylcarbonyl)-1-[(2-propyl-5-pyrimidinyl)methyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.949955
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.3705733
• LogD (pH = 7.4): -2.4054296
• Log P: -2.3709517
• Molar Refractivity: 100.1212 cm^3
• Polarizability: 38.622177 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.02
• LOG S: -3.24
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 6