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

• ChemBase ID: 472669
• Molecular Formular: C18H28N2O2
• Molecular Mass: 304.42712
• Monoisotopic Mass: 304.21507815
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)Cc1cc(N2CCOCC2)ccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1cccc(c1)N1CCOCC1
• InChI: InChI=1S/C18H28N2O2/c1-15-13-19(7-6-18(15,2)21)14-16-4-3-5-17(12-16)20-8-10-22-11-9-20/h3-5,12,15,21H,6-11,13-14H2,1-2H3/t15-,18+/m1/s1
• InChIKey: AITBJVLCOXOJJU-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3666936
• LogD (pH = 7.4): 0.1763271
• Log P: 1.8821458
• Molar Refractivity: 90.8827 cm^3
• Polarizability: 34.944843 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -1.33
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 3