(3S,4R)-3-benzyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol

• ChemBase ID: 772639
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: N1(c2cc(ncn2)NCCO)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: OCCNc1ncnc(c1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H26N4O2/c1-19(25)7-9-23(13-16(19)11-15-5-3-2-4-6-15)18-12-17(20-8-10-24)21-14-22-18/h2-6,12,14,16,24-25H,7-11,13H2,1H3,(H,20,21,22)/t16-,19+/m0/s1
• InChIKey: ZTJLMNLUVUFQAK-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-{6-[(2-hydroxyethyl)amino]pyrimidin-4-yl}-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.643875
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.36785474
• LogD (pH = 7.4): 1.630688
• Log P: 1.785703
• Molar Refractivity: 101.7389 cm^3
• Polarizability: 37.412567 Å^3
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.99
• LOG S: -4.25
• Polar Surface Area: 81.51 Å^2
• Rotatable Bonds: 6