[1-(2,6-diaminopyrimidin-4-yl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol

• ChemBase ID: 698880
• Molecular Formular: C17H22FN5O
• Molecular Mass: 331.3878832
• Monoisotopic Mass: 331.18083857
• SMILES: n1c(N2CCC(Cc3cc(F)ccc3)(CC2)CO)cc(nc1N)N
• Canonical SMILES: OCC1(CCN(CC1)c1cc(N)nc(n1)N)Cc1cccc(c1)F
• InChI: InChI=1S/C17H22FN5O/c18-13-3-1-2-12(8-13)10-17(11-24)4-6-23(7-5-17)15-9-14(19)21-16(20)22-15/h1-3,8-9,24H,4-7,10-11H2,(H4,19,20,21,22)
• InChIKey: YCCZSOHIGLGRFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,6-diaminopyrimidin-4-yl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(2,6-diaminopyrimidin-4-yl)-4-[(3-fluorophenyl)methyl]piperidin-4-yl]methanol
• Synonyms: [1-(2,6-diaminopyrimidin-4-yl)-4-(3-fluorobenzyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.090468
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.77201355
• LogD (pH = 7.4): 2.0639787
• Log P: 2.2453642
• Molar Refractivity: 94.9775 cm^3
• Polarizability: 33.93897 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.78
• LOG S: -3.14
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4