(3R,4S)-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 495016
• Molecular Formular: C18H25N3O
• Molecular Mass: 299.4106
• Monoisotopic Mass: 299.19976244
• SMILES: c1(n(ccn1)Cc1ccccc1)CN1C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C18H25N3O/c1-15-12-20(10-8-18(15,2)22)14-17-19-9-11-21(17)13-16-6-4-3-5-7-16/h3-7,9,11,15,22H,8,10,12-14H2,1-2H3/t15-,18+/m1/s1
• InChIKey: QCHRPMSNVPRCJI-QAPCUYQASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-[(1-benzylimidazol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-[(1-benzyl-1H-imidazol-2-yl)methyl]-3,4-dimethylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.718032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11786183
• LogD (pH = 7.4): 1.6082114
• Log P: 1.895448
• Molar Refractivity: 89.1707 cm^3
• Polarizability: 34.653496 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 1
• Log P: 2.14
• LOG S: -2.2