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

• ChemBase ID: 753831
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C17H21N3O3/c21-12-15-5-8-19(11-16(15)22)17(23)14-4-1-3-13(9-14)10-20-7-2-6-18-20/h1-4,6-7,9,15-16,21-22H,5,8,10-12H2/t15-,16-/m1/s1
• InChIKey: DDXCRQYIITYSSR-HZPDHXFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4344015
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16876149
• LogD (pH = 7.4): 0.16888328
• Log P: 0.16888487
• Molar Refractivity: 98.2508 cm^3
• Polarizability: 32.902702 Å^3
• Polar Surface Area: 78.59 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: -1.39
• LOG S: -1.62
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4