1-{1-[1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-3-yl}propan-1-one

• ChemBase ID: 474648
• Molecular Formular: C24H32N4O2
• Molecular Mass: 408.53648
• Monoisotopic Mass: 408.25252628
• SMILES: c1(nc2c(c(n1)C)ccc(c2)C)N1CCC(C(=O)N2CC(C(=O)CC)CCC2)CC1
• Canonical SMILES: CCC(=O)C1CCCN(C1)C(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc(cc2)C
• InChI: InChI=1S/C24H32N4O2/c1-4-22(29)19-6-5-11-28(15-19)23(30)18-9-12-27(13-10-18)24-25-17(3)20-8-7-16(2)14-21(20)26-24/h7-8,14,18-19H,4-6,9-13,15H2,1-3H3
• InChIKey: KGJFQTQDZPVSKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-3-yl}propan-1-one
• IUPAC Traditional name: 1-{1-[1-(4,7-dimethylquinazolin-2-yl)piperidine-4-carbonyl]piperidin-3-yl}propan-1-one
• Synonyms: 1-(1-{[1-(4,7-dimethyl-2-quinazolinyl)-4-piperidinyl]carbonyl}-3-piperidinyl)-1-propanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.62416
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.6647084
• LogD (pH = 7.4): 3.8268564
• Log P: 3.8293836
• Molar Refractivity: 119.2112 cm^3
• Polarizability: 46.3179 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.08
• LOG S: -5.41
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3