5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 665280
• Molecular Formular: C17H26N4O4
• Molecular Mass: 350.41274
• Monoisotopic Mass: 350.19540533
• SMILES: c1(C(=O)N2C[C@@H](CN3CCOCC3)C[C@H](C2)CO)c(=O)[nH]c(nc1)C
• Canonical SMILES: OC[C@@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H26N4O4/c1-12-18-7-15(16(23)19-12)17(24)21-9-13(6-14(10-21)11-22)8-20-2-4-25-5-3-20/h7,13-14,22H,2-6,8-11H2,1H3,(H,18,19,23)/t13-,14-/m1/s1
• InChIKey: AAHUOTJQWJQADU-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-[(3R,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{[(3R*,5R*)-3-(hydroxymethyl)-5-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.0192995
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.8045995
• LogD (pH = 7.4): -2.2663395
• Log P: -2.1162796
• Molar Refractivity: 92.5859 cm^3
• Polarizability: 35.663094 Å^3
• Polar Surface Area: 94.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -2.71
• LOG S: -0.75
• Polar Surface Area: 98.76 Å^2
• Rotatable Bonds: 4