4-{[6-chloro-4-(4-methoxypiperidin-1-yl)quinazolin-2-yl]methyl}piperazine-1-carbaldehyde

• ChemBase ID: 370222
• Molecular Formular: C20H26ClN5O2
• Molecular Mass: 403.90574
• Monoisotopic Mass: 403.17750278
• SMILES: c1(c2c(nc(n1)CN1CCN(C=O)CC1)ccc(c2)Cl)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1nc(CN2CCN(CC2)C=O)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C20H26ClN5O2/c1-28-16-4-6-26(7-5-16)20-17-12-15(21)2-3-18(17)22-19(23-20)13-24-8-10-25(14-27)11-9-24/h2-3,12,14,16H,4-11,13H2,1H3
• InChIKey: HKXQPMOCVKVORU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-chloro-4-(4-methoxypiperidin-1-yl)quinazolin-2-yl]methyl}piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-{[6-chloro-4-(4-methoxypiperidin-1-yl)quinazolin-2-yl]methyl}piperazine-1-carbaldehyde
• Synonyms: 4-{[6-chloro-4-(4-methoxy-1-piperidinyl)-2-quinazolinyl]methyl}-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1757607
• LogD (pH = 7.4): 2.2239668
• Log P: 2.2246175
• Molar Refractivity: 110.7071 cm^3
• Polarizability: 43.11937 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.5
• LOG S: -1.63
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3