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

• ChemBase ID: 818150
• Molecular Formular: C25H30N4O4
• Molecular Mass: 450.5301
• Monoisotopic Mass: 450.22670546
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(cc1)OCCO)NC(=O)c1c(OC)cccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCC(CC1)n1nccc1NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H30N4O4/c1-32-23-5-3-2-4-22(23)25(31)27-24-10-13-26-29(24)20-11-14-28(15-12-20)18-19-6-8-21(9-7-19)33-17-16-30/h2-10,13,20,30H,11-12,14-18H2,1H3,(H,27,31)
• InChIKey: BAAAQJACIZHGKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.285026
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.43106037
• LogD (pH = 7.4): 1.3375286
• Log P: 2.3281164
• Molar Refractivity: 139.0306 cm^3
• Polarizability: 48.606686 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.09
• LOG S: -4.69
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 8