3-phenyl-N-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide

• ChemBase ID: 745121
• Molecular Formular: C27H34N4O2
• Molecular Mass: 446.58446
• Monoisotopic Mass: 446.26817635
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(OC(C)C)cc1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)OC(C)C)CCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-21(2)33-25-11-8-23(9-12-25)20-30-18-15-24(16-19-30)31-26(14-17-28-31)29-27(32)13-10-22-6-4-3-5-7-22/h3-9,11-12,14,17,21,24H,10,13,15-16,18-20H2,1-2H3,(H,29,32)
• InChIKey: KPIQWEUOUJHSOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[1-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]propanamide
• IUPAC Traditional name: N-(2-{1-[(4-isopropoxyphenyl)methyl]piperidin-4-yl}pyrazol-3-yl)-3-phenylpropanamide
• Synonyms: N-{1-[1-(4-isopropoxybenzyl)-4-piperidinyl]-1H-pyrazol-5-yl}-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5180435
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6142644
• LogD (pH = 7.4): 3.3828027
• Log P: 4.3740067
• Molar Refractivity: 144.0949 cm^3
• Polarizability: 51.02171 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: 4.38
• LOG S: -6.96
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 8