3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 827537
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1C(CN2CCOCC2)CCCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCCCC1CN1CCOCC1
• InChI: InChI=1S/C19H24N4O3/c24-18(16-13-20-17-6-2-4-8-23(17)19(16)25)22-7-3-1-5-15(22)14-21-9-11-26-12-10-21/h2,4,6,8,13,15H,1,3,5,7,9-12,14H2
• InChIKey: XTKWHAPOPIPNKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[2-(morpholin-4-ylmethyl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[2-(4-morpholinylmethyl)-1-piperidinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.8873895
• LogD (pH = 7.4): 0.36878753
• Log P: 0.47599617
• Molar Refractivity: 99.5248 cm^3
• Polarizability: 37.468273 Å^3
• Polar Surface Area: 65.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.34
• LOG S: -2.82
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3