(3S,4S)-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 674105
• Molecular Formular: C23H29N3O2
• Molecular Mass: 379.49526
• Monoisotopic Mass: 379.22597718
• SMILES: c1(c(n(nc1C)CCO)C)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: OCCn1nc(c(c1C)CN1CC[C@H]([C@@H](C1)O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C23H29N3O2/c1-16-22(17(2)26(24-16)11-12-27)14-25-10-9-21(23(28)15-25)20-8-7-18-5-3-4-6-19(18)13-20/h3-8,13,21,23,27-28H,9-12,14-15H2,1-2H3/t21-,23+/m0/s1
• InChIKey: BVAZRFPNEFHPAQ-JTHBVZDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{[1-(2-hydroxyethyl)-3,5-dimethylpyrazol-4-yl]methyl}-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-{[1-(2-hydroxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.416568
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6910921
• LogD (pH = 7.4): 1.0451847
• Log P: 2.2470481
• Molar Refractivity: 124.0579 cm^3
• Polarizability: 44.385696 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.51
• LOG S: -3.1
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 5