(3S,4R)-3-benzyl-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-methylpiperidin-4-ol

• ChemBase ID: 708676
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)cc(n[nH]1)C1CC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C1CC1)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C20H25N3O2/c1-20(25)9-10-23(13-16(20)11-14-5-3-2-4-6-14)19(24)18-12-17(21-22-18)15-7-8-15/h2-6,12,15-16,25H,7-11,13H2,1H3,(H,21,22)/t16-,20+/m0/s1
• InChIKey: NEOUCSIMFJGRTO-OXJNMPFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-(3-cyclopropyl-1H-pyrazole-5-carbonyl)-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-(5-cyclopropyl-2H-pyrazole-3-carbonyl)-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-[(3-cyclopropyl-1H-pyrazol-5-yl)carbonyl]-4-methyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.687121
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.062805
• LogD (pH = 7.4): 2.0607395
• Log P: 2.0629222
• Molar Refractivity: 97.9603 cm^3
• Polarizability: 37.067837 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.55
• LOG S: -3.0
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4