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

• ChemBase ID: 500727
• Molecular Formular: C20H19N3O2
• Molecular Mass: 333.38376
• Monoisotopic Mass: 333.14772686
• SMILES: N1(C(=O)c2ncncc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccncn1
• InChI: InChI=1S/C20H19N3O2/c24-19-12-23(20(25)18-7-9-21-13-22-18)10-8-17(19)16-6-5-14-3-1-2-4-15(14)11-16/h1-7,9,11,13,17,19,24H,8,10,12H2/t17-,19+/m0/s1
• InChIKey: MOWMAGHWKSDZFH-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9972923
• LogD (pH = 7.4): 1.9972942
• Log P: 1.9972943
• Molar Refractivity: 95.7424 cm^3
• Polarizability: 37.577 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -2.84
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 2