4-(2-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)phenol

• ChemBase ID: 855127
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: C(=O)(N1C(CCc2ccc(cc2)O)CCCC1)c1cnc(nc1)c1ncccc1
• Canonical SMILES: Oc1ccc(cc1)CCC1CCCCN1C(=O)c1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C23H24N4O2/c28-20-11-8-17(9-12-20)7-10-19-5-2-4-14-27(19)23(29)18-15-25-22(26-16-18)21-6-1-3-13-24-21/h1,3,6,8-9,11-13,15-16,19,28H,2,4-5,7,10,14H2
• InChIKey: XUJAFKSKDKBTEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)phenol
• IUPAC Traditional name: 4-(2-{1-[2-(pyridin-2-yl)pyrimidine-5-carbonyl]piperidin-2-yl}ethyl)phenol
• Synonyms: 4-(2-{1-[(2-pyridin-2-ylpyrimidin-5-yl)carbonyl]piperidin-2-yl}ethyl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.505603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7971265
• LogD (pH = 7.4): 3.793828
• Log P: 3.7972069
• Molar Refractivity: 122.238 cm^3
• Polarizability: 43.124992 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -3.54
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 5