6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 574606
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C16H18N4O4/c21-14-7-13(18-16(23)19-14)15(22)20-6-2-4-12(9-20)24-10-11-3-1-5-17-8-11/h1,3,5,7-8,12H,2,4,6,9-10H2,(H2,18,19,21,23)
• InChIKey: KCANEEFMMLUVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-[3-(pyridin-3-ylmethoxy)piperidine-1-carbonyl]-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-{[3-(3-pyridinylmethoxy)-1-piperidinyl]carbonyl}-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.813662
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.72222257
• LogD (pH = 7.4): -0.6789404
• Log P: -0.6618653
• Molar Refractivity: 85.6006 cm^3
• Polarizability: 32.392662 Å^3
• Polar Surface Area: 100.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.93
• LOG S: -0.83
• Polar Surface Area: 108.15 Å^2
• Rotatable Bonds: 4