1-{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}-2-phenylethan-1-ol

• ChemBase ID: 321014
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(nc(nc(c1)CN)C)N1CCC(C(Cc2ccccc2)O)CC1
• Canonical SMILES: NCc1cc(nc(n1)C)N1CCC(CC1)C(Cc1ccccc1)O
• InChI: InChI=1S/C19H26N4O/c1-14-21-17(13-20)12-19(22-14)23-9-7-16(8-10-23)18(24)11-15-5-3-2-4-6-15/h2-6,12,16,18,24H,7-11,13,20H2,1H3
• InChIKey: CKGHOZJGOYQJDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}-2-phenylethan-1-ol
• IUPAC Traditional name: 1-{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}-2-phenylethanol
• Synonyms: 1-{1-[6-(aminomethyl)-2-methylpyrimidin-4-yl]piperidin-4-yl}-2-phenylethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.834476
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.27332994
• LogD (pH = 7.4): 1.4099641
• Log P: 2.5052228
• Molar Refractivity: 97.6201 cm^3
• Polarizability: 37.10437 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.98
• LOG S: -1.41
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 5