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

• ChemBase ID: 433566
• Molecular Formular: C23H23NO2
• Molecular Mass: 345.43422
• Monoisotopic Mass: 345.17287898
• SMILES: N1(C(=O)c2ccc(cc2)C)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C23H23NO2/c1-16-6-8-18(9-7-16)23(26)24-13-12-21(22(25)15-24)20-11-10-17-4-2-3-5-19(17)14-20/h2-11,14,21-22,25H,12-13,15H2,1H3/t21-,22+/m0/s1
• InChIKey: DKCPAKHOQAFARJ-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0483756
• LogD (pH = 7.4): 4.0483756
• Log P: 4.0483756
• Molar Refractivity: 104.4913 cm^3
• Polarizability: 41.17483 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.29
• LOG S: -4.53
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2