N-[1-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide

• ChemBase ID: 317057
• Molecular Formular: C22H32N4O3
• Molecular Mass: 400.51448
• Monoisotopic Mass: 400.2474409
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)OCCO)NC(=O)CC(C)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C22H32N4O3/c1-17(2)15-22(28)24-21-7-10-23-26(21)19-8-11-25(12-9-19)16-18-3-5-20(6-4-18)29-14-13-27/h3-7,10,17,19,27H,8-9,11-16H2,1-2H3,(H,24,28)
• InChIKey: ZYKKNXZACAYSIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]-3-methylbutanamide
• IUPAC Traditional name: N-[2-(1-{[4-(2-hydroxyethoxy)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]-3-methylbutanamide
• Synonyms: N-(1-{1-[4-(2-hydroxyethoxy)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.508605
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.69641644
• LogD (pH = 7.4): 1.0720826
• Log P: 2.063737
• Molar Refractivity: 125.6734 cm^3
• Polarizability: 43.881615 Å^3
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.03
• LOG S: -4.63
• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 8