1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidin-3-ol

• ChemBase ID: 510356
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1(ncc(cn1)CNCCN1CC(O)CCC1)c1cc(ccc1)C
• Canonical SMILES: OC1CCCN(C1)CCNCc1cnc(nc1)c1cccc(c1)C
• InChI: InChI=1S/C19H26N4O/c1-15-4-2-5-17(10-15)19-21-12-16(13-22-19)11-20-7-9-23-8-3-6-18(24)14-23/h2,4-5,10,12-13,18,20,24H,3,6-9,11,14H2,1H3
• InChIKey: PLJIKQHQSJEYGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidin-3-ol
• IUPAC Traditional name: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidin-3-ol
• Synonyms: 1-[2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)ethyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.886423
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4499139
• LogD (pH = 7.4): 0.7868841
• Log P: 2.1666007
• Molar Refractivity: 107.9452 cm^3
• Polarizability: 38.27352 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.03
• LOG S: -2.31
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 6