(3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol

• ChemBase ID: 351254
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(ncc(CN2C[C@@H]([C@@](CC2)(O)C)CC(C)C)cn1)c1occc1
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)Cc1cnc(nc1)c1ccco1)C
• InChI: InChI=1S/C19H27N3O2/c1-14(2)9-16-13-22(7-6-19(16,3)23)12-15-10-20-18(21-11-15)17-5-4-8-24-17/h4-5,8,10-11,14,16,23H,6-7,9,12-13H2,1-3H3/t16-,19+/m0/s1
• InChIKey: IYVBFOGYRJIGKS-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-1-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}-4-methyl-3-(2-methylpropyl)piperidin-4-ol
• Synonyms: (3S*,4R*)-1-{[2-(2-furyl)pyrimidin-5-yl]methyl}-3-isobutyl-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708825
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.46081105
• LogD (pH = 7.4): 1.3083746
• Log P: 2.5118625
• Molar Refractivity: 105.5965 cm^3
• Polarizability: 37.366524 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.24
• LOG S: -2.51
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 5