3-{3-[benzyl(methyl)amino]piperidine-1-carbonyl}-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 598587
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c(=O)n2c(nc1)cccc2)C(=O)N1CC(N(Cc2ccccc2)C)CCC1
• Canonical SMILES: CN(C1CCCN(C1)C(=O)c1cnc2n(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-24(15-17-8-3-2-4-9-17)18-10-7-12-25(16-18)21(27)19-14-23-20-11-5-6-13-26(20)22(19)28/h2-6,8-9,11,13-14,18H,7,10,12,15-16H2,1H3
• InChIKey: OWRGFIMBCOMCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.0799716
• LogD (pH = 7.4): 0.61232424
• Log P: 1.9744011
• Molar Refractivity: 110.4619 cm^3
• Polarizability: 41.551254 Å^3
• Polar Surface Area: 56.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -2.11
• Polar Surface Area: 57.92 Å^2