2-chloro-N-{1-[1-(2-hydroxybutyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 510747
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: c1(n(ncc1)C1CCN(CC1)CC(O)CC)NC(=O)c1c(Cl)cccc1
• Canonical SMILES: CCC(CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1Cl)O
• InChI: InChI=1S/C19H25ClN4O2/c1-2-15(25)13-23-11-8-14(9-12-23)24-18(7-10-21-24)22-19(26)16-5-3-4-6-17(16)20/h3-7,10,14-15,25H,2,8-9,11-13H2,1H3,(H,22,26)
• InChIKey: RYWADZMIYGDNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{1-[1-(2-hydroxybutyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide
• IUPAC Traditional name: 2-chloro-N-{2-[1-(2-hydroxybutyl)piperidin-4-yl]pyrazol-3-yl}benzamide
• Synonyms: 2-chloro-N-{1-[1-(2-hydroxybutyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.201149
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.763457
• LogD (pH = 7.4): 0.8056377
• Log P: 2.462128
• Molar Refractivity: 115.2392 cm^3
• Polarizability: 39.556522 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.62
• LOG S: -4.18
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6