1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1H-pyrrol-1-yl)propan-1-one

• ChemBase ID: 820168
• Molecular Formular: C22H24N2O2
• Molecular Mass: 348.43816
• Monoisotopic Mass: 348.18377802
• SMILES: N1(C(=O)CCn2cccc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)CCn1cccc1
• InChI: InChI=1S/C22H24N2O2/c25-21-16-24(22(26)10-13-23-11-3-4-12-23)14-9-20(21)19-8-7-17-5-1-2-6-18(17)15-19/h1-8,11-12,15,20-21,25H,9-10,13-14,16H2/t20-,21+/m0/s1
• InChIKey: LBZMYPRQXZOTER-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(1H-pyrrol-1-yl)propan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]-3-(pyrrol-1-yl)propan-1-one
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-[3-(1H-pyrrol-1-yl)propanoyl]piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462101
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8959277
• LogD (pH = 7.4): 2.8959277
• Log P: 2.8959277
• Molar Refractivity: 102.6334 cm^3
• Polarizability: 40.998363 Å^3
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.43
• LOG S: -4.67
• Polar Surface Area: 45.47 Å^2
• Rotatable Bonds: 4