(3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 692415
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)c(c(ncn1)C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)c1ncnc(c1C)C
• InChI: InChI=1S/C21H23N3O/c1-14-15(2)22-13-23-21(14)24-10-9-19(20(25)12-24)18-8-7-16-5-3-4-6-17(16)11-18/h3-8,11,13,19-20,25H,9-10,12H2,1-2H3/t19-,20+/m0/s1
• InChIKey: XIYZFCPHSLSMLX-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(5,6-dimethylpyrimidin-4-yl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-(5,6-dimethylpyrimidin-4-yl)-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.448145
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.200097
• LogD (pH = 7.4): 3.6503198
• Log P: 3.6607444
• Molar Refractivity: 101.6174 cm^3
• Polarizability: 39.35609 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.3
• LOG S: -4.45
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2