(3S,4S)-1-[4-(aminomethyl)benzoyl]-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 774227
• Molecular Formular: C23H24N2O2
• Molecular Mass: 360.44886
• Monoisotopic Mass: 360.18377802
• SMILES: N1(C(=O)c2ccc(cc2)CN)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: NCc1ccc(cc1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C23H24N2O2/c24-14-16-5-7-18(8-6-16)23(27)25-12-11-21(22(26)15-25)20-10-9-17-3-1-2-4-19(17)13-20/h1-10,13,21-22,26H,11-12,14-15,24H2/t21-,22+/m0/s1
• InChIKey: DKQJSVJIJNYAJC-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461487
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31408224
• LogD (pH = 7.4): 0.7173852
• Log P: 2.6607227
• Molar Refractivity: 107.9235 cm^3
• Polarizability: 42.769688 Å^3
• Polar Surface Area: 66.56 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: 1.7
• LOG S: -3.28
• Polar Surface Area: 66.56 Å^2
• Rotatable Bonds: 3