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

• ChemBase ID: 696273
• Molecular Formular: C19H19N3O2
• Molecular Mass: 321.37306
• Monoisotopic Mass: 321.14772686
• SMILES: N1(C(=O)c2n[nH]cc2)C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1n[nH]cc1
• InChI: InChI=1S/C19H19N3O2/c23-18-12-22(19(24)17-7-9-20-21-17)10-8-16(18)15-6-5-13-3-1-2-4-14(13)11-15/h1-7,9,11,16,18,23H,8,10,12H2,(H,20,21)/t16-,18+/m0/s1
• InChIKey: SHKPDARMLDNSGX-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.310782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.22498
• LogD (pH = 7.4): 2.2244596
• Log P: 2.2249887
• Molar Refractivity: 92.7655 cm^3
• Polarizability: 36.17496 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.73
• LOG S: -2.17
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 2