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

• ChemBase ID: 367780
• Molecular Formular: C17H20ClN3O2
• Molecular Mass: 333.8126
• Monoisotopic Mass: 333.12440458
• SMILES: c1(C(=O)N2C[C@@H]([C@@](CC2)(O)C)Cc2ccccc2)c(c[nH]n1)Cl
• Canonical SMILES: Clc1c[nH]nc1C(=O)N1CC[C@@]([C@H](C1)Cc1ccccc1)(C)O
• InChI: InChI=1S/C17H20ClN3O2/c1-17(23)7-8-21(16(22)15-14(18)10-19-20-15)11-13(17)9-12-5-3-2-4-6-12/h2-6,10,13,23H,7-9,11H2,1H3,(H,19,20)/t13-,17+/m0/s1
• InChIKey: VZOQTKUEFKKGKF-SUMWQHHRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.117757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.221639
• LogD (pH = 7.4): 2.220825
• Log P: 2.2216496
• Molar Refractivity: 90.5249 cm^3
• Polarizability: 34.291718 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.31
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 3