2-methyl-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidin-4-ol

• ChemBase ID: 637502
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: c1(nc(nc(c1)O)C)C1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C19H25N3O/c1-15-20-18(13-19(23)21-15)17-10-6-12-22(14-17)11-5-9-16-7-3-2-4-8-16/h2-4,7-8,13,17H,5-6,9-12,14H2,1H3,(H,20,21,23)
• InChIKey: SZSVNGYSEWLJRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-[1-(3-phenylpropyl)piperidin-3-yl]pyrimidin-4-ol
• Synonyms: 2-methyl-6-[1-(3-phenylpropyl)-3-piperidinyl]-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.6769085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.93061477
• LogD (pH = 7.4): 2.6428246
• Log P: 4.09288
• Molar Refractivity: 93.7735 cm^3
• Polarizability: 35.887802 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: 2.25
• LOG S: -2.38
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5