(3S,4S)-1-(2-aminoethyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 694923
• Molecular Formular: C17H22N2O
• Molecular Mass: 270.36938
• Monoisotopic Mass: 270.17321333
• SMILES: c1([C@H]2[C@@H](CN(CC2)CCN)O)cc2c(cc1)cccc2
• Canonical SMILES: NCCN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C17H22N2O/c18-8-10-19-9-7-16(17(20)12-19)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11,16-17,20H,7-10,12,18H2/t16-,17+/m0/s1
• InChIKey: SLHPXDFGZLHPCN-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-aminoethyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2-aminoethyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(2-aminoethyl)-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.464761
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4330022
• LogD (pH = 7.4): -0.41476473
• Log P: 1.6569017
• Molar Refractivity: 82.4582 cm^3
• Polarizability: 33.67578 Å^3
• Polar Surface Area: 49.49 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: 2.41
• LOG S: -2.22
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3