5-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 548945
• Molecular Formular: C16H24N4O5
• Molecular Mass: 352.38556
• Monoisotopic Mass: 352.17466989
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)N1C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C16H24N4O5/c21-10-12-5-11(7-19-1-3-25-4-2-19)8-20(9-12)15(23)13-6-17-16(24)18-14(13)22/h6,11-12,21H,1-5,7-10H2,(H2,17,18,22,24)/t11-,12+/m1/s1
• InChIKey: MBHQMQCBFPBYLA-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[(3S*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.983011
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.1511674
• LogD (pH = 7.4): -2.6148934
• Log P: -2.4705284
• Molar Refractivity: 89.2055 cm^3
• Polarizability: 34.371857 Å^3
• Polar Surface Area: 111.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -2.64
• LOG S: -0.82
• Polar Surface Area: 118.73 Å^2
• Rotatable Bonds: 4