(3S,4S)-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 700495
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)cc(n[nH]1)C1CC1
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C22H23N3O2/c26-21-13-25(22(27)20-12-19(23-24-20)15-6-7-15)10-9-18(21)17-8-5-14-3-1-2-4-16(14)11-17/h1-5,8,11-12,15,18,21,26H,6-7,9-10,13H2,(H,23,24)/t18-,21+/m0/s1
• InChIKey: KPWKALQQMNEDTO-GHTZIAJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.685139
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.670189
• LogD (pH = 7.4): 2.6681132
• Log P: 2.6703057
• Molar Refractivity: 105.0057 cm^3
• Polarizability: 40.889183 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.92
• LOG S: -4.33
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3