(3R,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 506044
• Molecular Formular: C13H22ClN3O2
• Molecular Mass: 287.78568
• Monoisotopic Mass: 287.14005464
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)Cc1c(CC)nn(c1Cl)C
• InChI: InChI=1S/C13H22ClN3O2/c1-3-11-10(13(14)16(2)15-11)6-17-5-4-9(8-18)12(19)7-17/h9,12,18-19H,3-8H2,1-2H3/t9-,12+/m1/s1
• InChIKey: VZLQKGDHJWHMOE-SKDRFNHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.451209
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4118394
• LogD (pH = 7.4): 0.046180774
• Log P: 0.23877744
• Molar Refractivity: 87.3334 cm^3
• Polarizability: 29.374334 Å^3
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.38
• LOG S: -0.62
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4