(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(7-fluoroquinazolin-4-yl)piperidin-3-ol

• ChemBase ID: 528832
• Molecular Formular: C20H18FN3O3
• Molecular Mass: 367.3736232
• Monoisotopic Mass: 367.13321967
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(OCO4)cc3)CC2)O)c2c(ncn1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)ncnc2N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H18FN3O3/c21-13-2-3-15-16(8-13)22-10-23-20(15)24-6-5-14(17(25)9-24)12-1-4-18-19(7-12)27-11-26-18/h1-4,7-8,10,14,17,25H,5-6,9,11H2/t14-,17+/m0/s1
• InChIKey: FRZRWOWBOYPEOW-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(7-fluoroquinazolin-4-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-(7-fluoroquinazolin-4-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(7-fluoroquinazolin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.454647
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.142455
• LogD (pH = 7.4): 3.1674106
• Log P: 3.1677387
• Molar Refractivity: 97.596 cm^3
• Polarizability: 37.927372 Å^3
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.28
• LOG S: -5.31
• Polar Surface Area: 67.71 Å^2
• Rotatable Bonds: 2