[3-propyl-1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methanol

• ChemBase ID: 313854
• Molecular Formular: C14H23N3O
• Molecular Mass: 249.35192
• Monoisotopic Mass: 249.18411237
• SMILES: N1(CC(CO)(CCC1)CCC)Cc1cncnc1
• Canonical SMILES: CCCC1(CO)CCCN(C1)Cc1cncnc1
• InChI: InChI=1S/C14H23N3O/c1-2-4-14(11-18)5-3-6-17(10-14)9-13-7-15-12-16-8-13/h7-8,12,18H,2-6,9-11H2,1H3
• InChIKey: HGRSMSSNXCVLQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-propyl-1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [3-propyl-1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methanol
• Synonyms: [3-propyl-1-(pyrimidin-5-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2912294
• LogD (pH = 7.4): 0.47477448
• Log P: 1.1928382
• Molar Refractivity: 73.2534 cm^3
• Polarizability: 28.366777 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.59
• LOG S: -0.52
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5