3-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide

• ChemBase ID: 608979
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: c1(cn(nc1)CC)CN1CCC(Oc2cc(C(=O)NCCc3ccccc3)ccc2)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)Oc1cccc(c1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C26H32N4O2/c1-2-30-20-22(18-28-30)19-29-15-12-24(13-16-29)32-25-10-6-9-23(17-25)26(31)27-14-11-21-7-4-3-5-8-21/h3-10,17-18,20,24H,2,11-16,19H2,1H3,(H,27,31)
• InChIKey: WXNYIUVGPBJRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• IUPAC Traditional name: 3-({1-[(1-ethylpyrazol-4-yl)methyl]piperidin-4-yl}oxy)-N-(2-phenylethyl)benzamide
• Synonyms: 3-({1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}oxy)-N-(2-phenylethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597241
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2699052
• LogD (pH = 7.4): 2.9715564
• Log P: 3.4389725
• Molar Refractivity: 139.5796 cm^3
• Polarizability: 48.966145 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.65
• LOG S: -6.08
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8