(3R,4R)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol

• ChemBase ID: 590938
• Molecular Formular: C24H31N5O
• Molecular Mass: 405.53584
• Monoisotopic Mass: 405.25286064
• SMILES: n1(nccc1)c1cc(c(CN2C[C@H]([C@@H](CC2)N(CCc2ncccc2)C)O)cc1)C
• Canonical SMILES: CN([C@@H]1CCN(C[C@H]1O)Cc1ccc(cc1C)n1cccn1)CCc1ccccn1
• InChI: InChI=1S/C24H31N5O/c1-19-16-22(29-13-5-12-26-29)8-7-20(19)17-28-15-10-23(24(30)18-28)27(2)14-9-21-6-3-4-11-25-21/h3-8,11-13,16,23-24,30H,9-10,14-15,17-18H2,1-2H3/t23-,24-/m1/s1
• InChIKey: ANQWAEIFAAMNDO-DNQXCXABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-{[2-methyl-4-(1H-pyrazol-1-yl)phenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-{[2-methyl-4-(pyrazol-1-yl)phenyl]methyl}-4-{methyl[2-(pyridin-2-yl)ethyl]amino}piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[2-methyl-4-(1H-pyrazol-1-yl)benzyl]-4-{methyl[2-(2-pyridinyl)ethyl]amino}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2240505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9981495
• LogD (pH = 7.4): 0.5889645
• Log P: 2.6756792
• Molar Refractivity: 121.1847 cm^3
• Polarizability: 47.32945 Å^3
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -3.37
• Polar Surface Area: 57.42 Å^2
• Rotatable Bonds: 7