(3S,4S)-1-(2-methoxypyrimidine-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 575864
• Molecular Formular: C21H21N3O3
• Molecular Mass: 363.40974
• Monoisotopic Mass: 363.15829155
• SMILES: N1(C(=O)c2cnc(nc2)OC)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C21H21N3O3/c1-27-21-22-11-17(12-23-21)20(26)24-9-8-18(19(25)13-24)16-7-6-14-4-2-3-5-15(14)10-16/h2-7,10-12,18-19,25H,8-9,13H2,1H3/t18-,19+/m0/s1
• InChIKey: ZGTWVSGAZKYKNC-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(2-methoxypyrimidine-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2-methoxypyrimidine-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(2-methoxypyrimidin-5-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461481
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1325583
• LogD (pH = 7.4): 2.1325586
• Log P: 2.1325588
• Molar Refractivity: 102.5236 cm^3
• Polarizability: 40.091087 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -3.84
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 3