6-chloro-4-(4-methoxypiperidin-1-yl)-2-[(2-methyl-4-phenylpiperazin-1-yl)methyl]quinazoline

• ChemBase ID: 439973
• Molecular Formular: C26H32ClN5O
• Molecular Mass: 466.01818
• Monoisotopic Mass: 465.22953835
• SMILES: c1(c2c(nc(n1)CN1C(CN(CC1)c1ccccc1)C)ccc(c2)Cl)N1CCC(CC1)OC
• Canonical SMILES: COC1CCN(CC1)c1nc(CN2CCN(CC2C)c2ccccc2)nc2c1cc(Cl)cc2
• InChI: InChI=1S/C26H32ClN5O/c1-19-17-32(21-6-4-3-5-7-21)15-14-31(19)18-25-28-24-9-8-20(27)16-23(24)26(29-25)30-12-10-22(33-2)11-13-30/h3-9,16,19,22H,10-15,17-18H2,1-2H3
• InChIKey: ZNGOOMYKYRWQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-4-(4-methoxypiperidin-1-yl)-2-[(2-methyl-4-phenylpiperazin-1-yl)methyl]quinazoline
• IUPAC Traditional name: 6-chloro-4-(4-methoxypiperidin-1-yl)-2-[(2-methyl-4-phenylpiperazin-1-yl)methyl]quinazoline
• Synonyms: 6-chloro-4-(4-methoxy-1-piperidinyl)-2-[(2-methyl-4-phenyl-1-piperazinyl)methyl]quinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.8087287
• LogD (pH = 7.4): 5.359957
• Log P: 5.374367
• Molar Refractivity: 135.8437 cm^3
• Polarizability: 52.64884 Å^3
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.09
• LOG S: -5.55
• Polar Surface Area: 44.73 Å^2
• Rotatable Bonds: 4