2-(4-chloro-1H-pyrazol-1-yl)-N-{[(3S,4S)-3-hydroxypiperidin-4-yl]methyl}acetamide

• ChemBase ID: 712965
• Molecular Formular: C11H17ClN4O2
• Molecular Mass: 272.73128
• Monoisotopic Mass: 272.10400348
• SMILES: n1(ncc(c1)Cl)CC(=O)NC[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(Cn1ncc(c1)Cl)NC[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C11H17ClN4O2/c12-9-4-15-16(6-9)7-11(18)14-3-8-1-2-13-5-10(8)17/h4,6,8,10,13,17H,1-3,5,7H2,(H,14,18)/t8-,10+/m0/s1
• InChIKey: CMXAWBOQAHGQEE-WCBMZHEXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.104361
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.1894574
• LogD (pH = 7.4): -3.0333774
• Log P: -1.0291207
• Molar Refractivity: 78.8068 cm^3
• Polarizability: 26.482483 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.81
• LOG S: -1.81
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 4