2-(4-chloro-1H-pyrazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase ID: 334602
• Molecular Formular: C10H15ClN4O2
• Molecular Mass: 258.7047
• Monoisotopic Mass: 258.08835342
• SMILES: n1(ncc(c1)Cl)CC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(Cn1ncc(c1)Cl)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C10H15ClN4O2/c11-7-3-13-15(5-7)6-10(17)14-8-1-2-12-4-9(8)16/h3,5,8-9,12,16H,1-2,4,6H2,(H,14,17)/t8-,9-/m1/s1
• InChIKey: OUTYHTSPBBXYBA-RKDXNWHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-1H-pyrazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC Traditional name: 2-(4-chloropyrazol-1-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• Synonyms: 2-(4-chloro-1H-pyrazol-1-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.639947
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.303917
• LogD (pH = 7.4): -3.1343892
• Log P: -1.1466691
• Molar Refractivity: 73.8232 cm^3
• Polarizability: 24.658045 Å^3
• Polar Surface Area: 79.18 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: -0.91
• LOG S: -1.62
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 3