5-(4-benzylpiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol

• ChemBase ID: 738346
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c1(C(=O)N2CCC(Cc3ccccc3)CC2)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: Oc1nc(ncc1C(=O)N1CCC(CC1)Cc1ccccc1)c1ccccn1
• InChI: InChI=1S/C22H22N4O2/c27-21-18(15-24-20(25-21)19-8-4-5-11-23-19)22(28)26-12-9-17(10-13-26)14-16-6-2-1-3-7-16/h1-8,11,15,17H,9-10,12-14H2,(H,24,25,27)
• InChIKey: CKYBQKFGYGFKHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-benzylpiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• IUPAC Traditional name: 5-(4-benzylpiperidine-1-carbonyl)-2-(pyridin-2-yl)pyrimidin-4-ol
• Synonyms: 5-[(4-benzylpiperidin-1-yl)carbonyl]-2-pyridin-2-ylpyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.613181
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.4777737
• LogD (pH = 7.4): 4.4775505
• Log P: 4.4778094
• Molar Refractivity: 118.1573 cm^3
• Polarizability: 41.211376 Å^3
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.45
• LOG S: -4.02
• Polar Surface Area: 79.21 Å^2
• Rotatable Bonds: 4