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

• ChemBase ID: 648612
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: c1(cc([nH]n1)N)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)c1n[nH]c(c1)N
• InChI: InChI=1S/C19H20N4O2/c20-18-10-16(21-22-18)19(25)23-8-7-15(17(24)11-23)14-6-5-12-3-1-2-4-13(12)9-14/h1-6,9-10,15,17,24H,7-8,11H2,(H3,20,21,22)/t15-,17+/m0/s1
• InChIKey: ULQMRHYQCJGQHD-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.655862
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4852859
• LogD (pH = 7.4): 1.4851179
• Log P: 1.4853537
• Molar Refractivity: 96.7192 cm^3
• Polarizability: 37.30416 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.56
• LOG S: -2.99
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 2