(3S,4S)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 531667
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: c1(c(nc[nH]1)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1[nH]cnc1C
• InChI: InChI=1S/C20H23N3O/c1-14-19(22-13-21-14)11-23-9-8-18(20(24)12-23)17-7-6-15-4-2-3-5-16(15)10-17/h2-7,10,13,18,20,24H,8-9,11-12H2,1H3,(H,21,22)/t18-,20+/m0/s1
• InChIKey: ZUWCXIUERSNECN-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(5-methyl-3H-imidazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(4-methyl-1H-imidazol-5-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.912494
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.54824096
• LogD (pH = 7.4): 1.3148988
• Log P: 2.11126
• Molar Refractivity: 96.5448 cm^3
• Polarizability: 38.4402 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.69
• LOG S: -2.84
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 3