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

• ChemBase ID: 818708
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N3O3/c20-10-13-6-8-19(9-15(13)21)16(22)12-3-1-11(2-4-12)14-5-7-17-18-14/h1-5,7,13,15,20-21H,6,8-10H2,(H,17,18)/t13-,15-/m1/s1
• InChIKey: SZIGOXNXQJDZER-UKRRQHHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.266091
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.35366276
• LogD (pH = 7.4): 0.35380945
• Log P: 0.35381138
• Molar Refractivity: 83.1864 cm^3
• Polarizability: 32.474964 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.05
• LOG S: -1.81
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3