1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-1H-pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine

• ChemBase ID: 495838
• Molecular Formular: C28H34N6O2
• Molecular Mass: 486.60856
• Monoisotopic Mass: 486.27432436
• SMILES: c1(c(n(c2nc3c4c(CCc3cn2)cccc4)nc1)COC)C(=O)N1CCC(N2CCCCC2)CC1
• Canonical SMILES: COCc1c(cnn1c1ncc2c(n1)c1ccccc1CC2)C(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C28H34N6O2/c1-36-19-25-24(27(35)33-15-11-22(12-16-33)32-13-5-2-6-14-32)18-30-34(25)28-29-17-21-10-9-20-7-3-4-8-23(20)26(21)31-28/h3-4,7-8,17-18,22H,2,5-6,9-16,19H2,1H3
• InChIKey: RYWAKFDQBXHQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)-1H-pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine
• IUPAC Traditional name: 1-(1-{5H,6H-benzo[h]quinazolin-2-yl}-5-(methoxymethyl)pyrazole-4-carbonyl)-4-(piperidin-1-yl)piperidine
• Synonyms: 2-[4-(1,4'-bipiperidin-1'-ylcarbonyl)-5-(methoxymethyl)-1H-pyrazol-1-yl]-5,6-dihydrobenzo[h]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.006806895
• LogD (pH = 7.4): 1.2685369
• Log P: 3.3814752
• Molar Refractivity: 141.9839 cm^3
• Polarizability: 54.39669 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.63
• LOG S: -4.9
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 4