N-benzyl-3-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide

• ChemBase ID: 476119
• Molecular Formular: C25H30N4O2
• Molecular Mass: 418.5313
• Monoisotopic Mass: 418.23687622
• SMILES: c1(cn(nc1)CC)CN1CCC(Oc2cc(C(=O)NCc3ccccc3)ccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H30N4O2/c1-2-29-19-21(17-27-29)18-28-13-11-23(12-14-28)31-24-10-6-9-22(15-24)25(30)26-16-20-7-4-3-5-8-20/h3-10,15,17,19,23H,2,11-14,16,18H2,1H3,(H,26,30)
• InChIKey: WACMJJDOSNOZIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-3-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• IUPAC Traditional name: N-benzyl-3-({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)benzamide
• Synonyms: N-benzyl-3-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.574629
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9814127
• LogD (pH = 7.4): 2.6830125
• Log P: 3.1503112
• Molar Refractivity: 134.8246 cm^3
• Polarizability: 47.120697 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: 3.52
• LOG S: -5.63
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7