3-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}phenol

• ChemBase ID: 373340
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: N1(CC(c2ncncc2)CCC1)Cc1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H19N3O/c20-15-5-1-3-13(9-15)10-19-8-2-4-14(11-19)16-6-7-17-12-18-16/h1,3,5-7,9,12,14,20H,2,4,8,10-11H2
• InChIKey: ASMUUJRLIBPHSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}phenol
• IUPAC Traditional name: 3-{[3-(pyrimidin-4-yl)piperidin-1-yl]methyl}phenol
• Synonyms: 3-[(3-pyrimidin-4-ylpiperidin-1-yl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.463115
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.49026853
• LogD (pH = 7.4): 1.2749053
• Log P: 2.015525
• Molar Refractivity: 79.4796 cm^3
• Polarizability: 30.505003 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.96
• LOG S: -0.4
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 3