1-(5-{[(3-fluorophenyl)methyl]amino}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol

• ChemBase ID: 618667
• Molecular Formular: C22H29FN4O
• Molecular Mass: 384.4902632
• Monoisotopic Mass: 384.23253979
• SMILES: c1(nc2c(C(NCc3cc(F)ccc3)CC(C2)(C)C)cn1)N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ncc2c(n1)CC(CC2NCc1cccc(c1)F)(C)C
• InChI: InChI=1S/C22H29FN4O/c1-22(2)11-19(24-13-15-4-3-5-16(23)10-15)18-14-25-21(26-20(18)12-22)27-8-6-17(28)7-9-27/h3-5,10,14,17,19,24,28H,6-9,11-13H2,1-2H3
• InChIKey: WQUIVCNKMFYZMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-{[(3-fluorophenyl)methyl]amino}-7,7-dimethyl-5,6,7,8-tetrahydroquinazolin-2-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(5-{[(3-fluorophenyl)methyl]amino}-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl)piperidin-4-ol
• Synonyms: 1-{5-[(3-fluorobenzyl)amino]-7,7-dimethyl-5,6,7,8-tetrahydro-2-quinazolinyl}-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.18446296
• LogD (pH = 7.4): 1.8376215
• Log P: 3.029924
• Molar Refractivity: 109.6799 cm^3
• Polarizability: 41.62807 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.38
• LOG S: -5.12
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4