(3S,4S)-4-(naphthalen-2-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-ol

• ChemBase ID: 860689
• Molecular Formular: C22H20N4O2
• Molecular Mass: 372.4198
• Monoisotopic Mass: 372.1586259
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C22H20N4O2/c27-20-14-25(22(28)19-13-21-23-9-3-10-26(21)24-19)11-8-18(20)17-7-6-15-4-1-2-5-16(15)12-17/h1-7,9-10,12-13,18,20,27H,8,11,14H2/t18-,20+/m0/s1
• InChIKey: DQONGAIFMKMICU-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(naphthalen-2-yl)-1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(2-naphthyl)-1-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.600531
• LogD (pH = 7.4): 2.6005313
• Log P: 2.6005313
• Molar Refractivity: 116.7937 cm^3
• Polarizability: 41.42271 Å^3
• Polar Surface Area: 70.73 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: 2.5
• LOG S: -5.16
• Polar Surface Area: 70.73 Å^2
• Rotatable Bonds: 2