(3S,4R)-3-benzyl-4-methyl-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-ol

• ChemBase ID: 477801
• Molecular Formular: C23H25N3O2
• Molecular Mass: 375.4635
• Monoisotopic Mass: 375.19467706
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C23H25N3O2/c1-23(28)11-14-25(17-20(23)15-18-7-3-2-4-8-18)22(27)19-9-5-10-21(16-19)26-13-6-12-24-26/h2-10,12-13,16,20,28H,11,14-15,17H2,1H3/t20-,23+/m0/s1
• InChIKey: JGMDXHGMCFAJKD-NZQKXSOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-4-methyl-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-4-methyl-1-[3-(pyrazol-1-yl)benzoyl]piperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-4-methyl-1-[3-(1H-pyrazol-1-yl)benzoyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.696449
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.013332
• LogD (pH = 7.4): 3.0133884
• Log P: 3.013389
• Molar Refractivity: 110.7664 cm^3
• Polarizability: 42.621502 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: 2.5
• LOG S: -4.07
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4