3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 314809
• Molecular Formular: C27H23N3O3
• Molecular Mass: 437.48982
• Monoisotopic Mass: 437.17394161
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(C(=O)c2c3c4c(cc2)CCc4ccc3)CCC1
• Canonical SMILES: O=C(c1cnc2n(c1=O)cccc2)N1CCCC(C1)C(=O)c1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C27H23N3O3/c31-25(21-12-11-18-10-9-17-5-3-7-20(21)24(17)18)19-6-4-13-29(16-19)26(32)22-15-28-23-8-1-2-14-30(23)27(22)33/h1-3,5,7-8,11-12,14-15,19H,4,6,9-10,13,16H2
• InChIKey: WQVKSPWPTUNUMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-[3-(1,2-dihydroacenaphthylene-5-carbonyl)piperidine-1-carbonyl]pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-{[3-(1,2-dihydro-5-acenaphthylenylcarbonyl)-1-piperidinyl]carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.30622
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3015692
• LogD (pH = 7.4): 3.3015697
• Log P: 3.3015697
• Molar Refractivity: 127.3944 cm^3
• Polarizability: 48.54361 Å^3
• Polar Surface Area: 70.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.34
• LOG S: -4.59
• Polar Surface Area: 71.75 Å^2
• Rotatable Bonds: 3