(3S,4S)-4-(naphthalen-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-ol

• ChemBase ID: 512184
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: c1(n(ccn1)CCC)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: CCCn1ccnc1CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C22H27N3O/c1-2-11-25-13-10-23-22(25)16-24-12-9-20(21(26)15-24)19-8-7-17-5-3-4-6-18(17)14-19/h3-8,10,13-14,20-21,26H,2,9,11-12,15-16H2,1H3/t20-,21+/m0/s1
• InChIKey: PLCUEEHQNFJBSU-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-[(1-propylimidazol-2-yl)methyl]piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-[(1-propyl-1H-imidazol-2-yl)methyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464003
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.602994
• LogD (pH = 7.4): 3.012065
• Log P: 3.2360616
• Molar Refractivity: 105.5721 cm^3
• Polarizability: 42.128746 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -3.77
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 5