4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidine

• ChemBase ID: 584611
• Molecular Formular: C15H18N4
• Molecular Mass: 254.33022
• Monoisotopic Mass: 254.1531466
• SMILES: N1(CC(c2ncncc2)CCC1)Cc1ccncc1
• Canonical SMILES: n1ccc(cc1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C15H18N4/c1-2-14(15-5-8-17-12-18-15)11-19(9-1)10-13-3-6-16-7-4-13/h3-8,12,14H,1-2,9-11H2
• InChIKey: GPHLKPAGLUXQDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidine
• IUPAC Traditional name: 4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidine
• Synonyms: 4-[1-(pyridin-4-ylmethyl)piperidin-3-yl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.4725271
• LogD (pH = 7.4): 0.29335555
• Log P: 1.3304396
• Molar Refractivity: 75.3418 cm^3
• Polarizability: 29.00415 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.21
• LOG S: 0.59
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 3