1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-diazepan-6-ol

• ChemBase ID: 694189
• Molecular Formular: C18H24FN5O
• Molecular Mass: 345.4144632
• Monoisotopic Mass: 345.19648863
• SMILES: c1(nc2c(cn1)ccc(c2)F)N1CCC(N2CC(O)CNCC2)CC1
• Canonical SMILES: OC1CNCCN(C1)C1CCN(CC1)c1ncc2c(n1)cc(cc2)F
• InChI: InChI=1S/C18H24FN5O/c19-14-2-1-13-10-21-18(22-17(13)9-14)23-6-3-15(4-7-23)24-8-5-20-11-16(25)12-24/h1-2,9-10,15-16,20,25H,3-8,11-12H2
• InChIKey: GRJSMUWPHKLGAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-diazepan-6-ol
• IUPAC Traditional name: 1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-diazepan-6-ol
• Synonyms: 1-[1-(7-fluoroquinazolin-2-yl)piperidin-4-yl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524821
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.3917265
• LogD (pH = 7.4): -1.1333371
• Log P: 1.2151371
• Molar Refractivity: 95.5605 cm^3
• Polarizability: 37.466656 Å^3
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.17
• LOG S: -1.71
• Polar Surface Area: 64.52 Å^2
• Rotatable Bonds: 2