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

• ChemBase ID: 580397
• Molecular Formular: C22H28N2O2
• Molecular Mass: 352.46992
• Monoisotopic Mass: 352.21507815
• 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/C22H28N2O2/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/h1-2,5-8,15,20-21,25H,3-4,9-14,16H2/t20-,21+/m0/s1
• InChIKey: RHOAMTGWCHDYKZ-LEWJYISDSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462105
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1531947
• LogD (pH = 7.4): 0.17965391
• Log P: 2.2150886
• Molar Refractivity: 104.449 cm^3
• Polarizability: 41.861168 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.29
• LOG S: -4.58
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4