1-{3-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 828064
• Molecular Formular: C17H26N4O4
• Molecular Mass: 350.41274
• Monoisotopic Mass: 350.19540533
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CN1CCOCC1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C17H26N4O4/c22-15-4-7-20(17(24)18-15)8-5-16(23)21-6-2-1-3-14(21)13-19-9-11-25-12-10-19/h4,7,14H,1-3,5-6,8-13H2,(H,18,22,24)
• InChIKey: GJXLIFGGNXLVEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[2-(morpholin-4-ylmethyl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[2-(4-morpholinylmethyl)-1-piperidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762547
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9190925
• LogD (pH = 7.4): -0.6726625
• Log P: -0.5659321
• Molar Refractivity: 92.1714 cm^3
• Polarizability: 35.530815 Å^3
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.03
• LOG S: -2.19
• Polar Surface Area: 87.64 Å^2
• Rotatable Bonds: 5