1-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 373442
• Molecular Formular: C16H25N3O4
• Molecular Mass: 323.3874
• Monoisotopic Mass: 323.1845063
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CC(CO)(CCC1)CCC
• Canonical SMILES: CCCC1(CO)CCCN(C1)C(=O)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C16H25N3O4/c1-2-6-16(12-20)7-3-8-19(11-16)14(22)5-10-18-9-4-13(21)17-15(18)23/h4,9,20H,2-3,5-8,10-12H2,1H3,(H,17,21,23)
• InChIKey: SSSHCZLJNCYUOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-{3-[3-(hydroxymethyl)-3-propylpiperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• Synonyms: 1-{3-[3-(hydroxymethyl)-3-propyl-1-piperidinyl]-3-oxopropyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.762029
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07452722
• LogD (pH = 7.4): -0.07636472
• Log P: -0.07450339
• Molar Refractivity: 85.254 cm^3
• Polarizability: 32.81562 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.01
• LOG S: -2.88
• Polar Surface Area: 95.4 Å^2
• Rotatable Bonds: 6