{1-[(2-aminopyrimidin-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol

• ChemBase ID: 823841
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(ncc(CN2CC(CCc3ccccc3)(CO)CCC2)cn1)N
• Canonical SMILES: OCC1(CCCN(C1)Cc1cnc(nc1)N)CCc1ccccc1
• InChI: InChI=1S/C19H26N4O/c20-18-21-11-17(12-22-18)13-23-10-4-8-19(14-23,15-24)9-7-16-5-2-1-3-6-16/h1-3,5-6,11-12,24H,4,7-10,13-15H2,(H2,20,21,22)
• InChIKey: VNHSIFUZTKNNIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(2-aminopyrimidin-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• IUPAC Traditional name: {1-[(2-aminopyrimidin-5-yl)methyl]-3-(2-phenylethyl)piperidin-3-yl}methanol
• Synonyms: [1-[(2-amino-5-pyrimidinyl)methyl]-3-(2-phenylethyl)-3-piperidinyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.057482
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28886193
• LogD (pH = 7.4): 1.4751102
• Log P: 2.1765022
• Molar Refractivity: 97.9948 cm^3
• Polarizability: 37.18825 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: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -2.51
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 6