[1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

• ChemBase ID: 441668
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(N2CCC(CC2)(CO)CCCc2ccccc2)cc(ncn1)N
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C19H26N4O/c20-17-13-18(22-15-21-17)23-11-9-19(14-24,10-12-23)8-4-7-16-5-2-1-3-6-16/h1-3,5-6,13,15,24H,4,7-12,14H2,(H2,20,21,22)
• InChIKey: TZKJNPFKDBBYGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol
• Synonyms: [1-(6-aminopyrimidin-4-yl)-4-(3-phenylpropyl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.105704
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6022854
• LogD (pH = 7.4): 2.9242518
• Log P: 3.1419396
• Molar Refractivity: 99.3167 cm^3
• Polarizability: 36.792572 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -4.15
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6