2-methoxy-N-{1-[1-(3-phenylpropyl)piperidin-4-yl]-1H-pyrazol-5-yl}benzamide

• ChemBase ID: 423717
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(n(ncc1)C1CCN(CC1)CCCc1ccccc1)NC(=O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1C(=O)Nc1ccnn1C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-31-23-12-6-5-11-22(23)25(30)27-24-13-16-26-29(24)21-14-18-28(19-15-21)17-7-10-20-8-3-2-4-9-20/h2-6,8-9,11-13,16,21H,7,10,14-15,17-19H2,1H3,(H,27,30)
• InChIKey: GSANQPSXWOWCPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.609856
• LogD (pH = 7.4): 2.0835903
• Log P: 3.9091196
• Molar Refractivity: 135.6311 cm^3
• Polarizability: 47.238026 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.56
• LOG S: -5.89
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7