(3R,4R)-4-cyclobutyl-3-methyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol

• ChemBase ID: 757588
• Molecular Formular: C21H32N2O2
• Molecular Mass: 344.49098
• Monoisotopic Mass: 344.24637827
• SMILES: [C@]1([C@@H](CN(CC1)Cc1cc(N2CCOCC2)ccc1)C)(C1CCC1)O
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C21H32N2O2/c1-17-15-22(9-8-21(17,24)19-5-3-6-19)16-18-4-2-7-20(14-18)23-10-12-25-13-11-23/h2,4,7,14,17,19,24H,3,5-6,8-13,15-16H2,1H3/t17-,21+/m1/s1
• InChIKey: CFJWLOWATJRXJO-UTKZUKDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-3-methyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-3-methyl-1-{[3-(morpholin-4-yl)phenyl]methyl}piperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-3-methyl-1-(3-morpholin-4-ylbenzyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281136
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4895499
• LogD (pH = 7.4): 1.063696
• Log P: 2.7504838
• Molar Refractivity: 102.6771 cm^3
• Polarizability: 39.743336 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.01
• LOG S: -2.42
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4