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

• ChemBase ID: 684338
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: n1c(N2CCC(CC2)(CO)CCCc2ccccc2)ccnc1N
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C19H26N4O/c20-18-21-12-8-17(22-18)23-13-10-19(15-24,11-14-23)9-4-7-16-5-2-1-3-6-16/h1-3,5-6,8,12,24H,4,7,9-11,13-15H2,(H2,20,21,22)
• InChIKey: XWMNSXWGSICEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.097611
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9093169
• LogD (pH = 7.4): 2.9773717
• Log P: 3.226268
• Molar Refractivity: 98.9492 cm^3
• Polarizability: 36.796684 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -4.18