(3S,4R)-3-ethyl-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-methylpiperidin-4-ol

• ChemBase ID: 865224
• Molecular Formular: C19H25N3O3
• Molecular Mass: 343.4201
• Monoisotopic Mass: 343.18959168
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1cnn(c1)c1ccccc1OC
• InChI: InChI=1S/C19H25N3O3/c1-4-15-13-21(10-9-19(15,2)24)18(23)14-11-20-22(12-14)16-7-5-6-8-17(16)25-3/h5-8,11-12,15,24H,4,9-10,13H2,1-3H3/t15-,19+/m0/s1
• InChIKey: LNKCGVVKJFENAH-HNAYVOBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-ethyl-1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-ethyl-1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-ethyl-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.708084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7219088
• LogD (pH = 7.4): 1.7219139
• Log P: 1.7219139
• Molar Refractivity: 97.1346 cm^3
• Polarizability: 37.38863 Å^3
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.61
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 4