[1-(5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol

• ChemBase ID: 322091
• Molecular Formular: C22H29FN4O2
• Molecular Mass: 400.4896632
• Monoisotopic Mass: 400.22745441
• SMILES: c1(nc2c(cn1)C(NCc1c(ccc(c1)OC)F)CCC2)N1CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ncc2c(n1)CCCC2NCc1cc(OC)ccc1F
• InChI: InChI=1S/C22H29FN4O2/c1-29-17-5-6-19(23)16(11-17)12-24-20-3-2-4-21-18(20)13-25-22(26-21)27-9-7-15(14-28)8-10-27/h5-6,11,13,15,20,24,28H,2-4,7-10,12,14H2,1H3
• InChIKey: RFSXKBOXVPQDDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(5-{[(2-fluoro-5-methoxyphenyl)methyl]amino}-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-yl]methanol
• Synonyms: (1-{5-[(2-fluoro-5-methoxybenzyl)amino]-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467147
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3840745
• LogD (pH = 7.4): 2.1112618
• Log P: 2.7457871
• Molar Refractivity: 111.9374 cm^3
• Polarizability: 42.319263 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.02
• LOG S: -4.4
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 5