[1-(2-aminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

• ChemBase ID: 823662
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1c(N2CC(CO)(CCCc3ccccc3)CCC2)ccnc1N
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(n1)N)CCCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c20-18-21-12-9-17(22-18)23-13-5-11-19(14-23,15-24)10-4-8-16-6-2-1-3-7-16/h1-3,6-7,9,12,24H,4-5,8,10-11,13-15H2,(H2,20,21,22)
• InChIKey: DTYLCARBXSKICY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-aminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(2-aminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol
• Synonyms: [1-(2-aminopyrimidin-4-yl)-3-(3-phenylpropyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.06302
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0668435
• LogD (pH = 7.4): 3.1355708
• Log P: 3.3821754
• Molar Refractivity: 98.7952 cm^3
• Polarizability: 36.79667 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: 3.02
• LOG S: -4.16
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6