(3S,4R)-3-benzyl-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-methylpiperidin-4-ol

• ChemBase ID: 842094
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C19H25N3O2/c1-3-22-13-16(12-20-22)18(23)21-10-9-19(2,24)17(14-21)11-15-7-5-4-6-8-15/h4-8,12-13,17,24H,3,9-11,14H2,1-2H3/t17-,19+/m0/s1
• InChIKey: VXVDMFSPQFYECO-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-(1-ethyl-1H-pyrazole-4-carbonyl)-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-(1-ethylpyrazole-4-carbonyl)-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]-4-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7122258
• LogD (pH = 7.4): 1.7122386
• Log P: 1.7122387
• Molar Refractivity: 106.0567 cm^3
• Polarizability: 35.952507 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.87
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4