3-phenyl-N-[4-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]propanamide

• ChemBase ID: 330728
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: N1(c2ccc(NC(=O)CCc3ccccc3)cc2)CCC(CC1)NCCn1nccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCn1cccn1)CCc1ccccc1
• InChI: InChI=1S/C25H31N5O/c31-25(12-7-21-5-2-1-3-6-21)28-23-8-10-24(11-9-23)29-18-13-22(14-19-29)26-16-20-30-17-4-15-27-30/h1-6,8-11,15,17,22,26H,7,12-14,16,18-20H2,(H,28,31)
• InChIKey: OZQPWUFFNLGIMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenyl-N-[4-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]propanamide
• IUPAC Traditional name: 3-phenyl-N-[4-(4-{[2-(pyrazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]propanamide
• Synonyms: 3-phenyl-N-[4-(4-{[2-(1H-pyrazol-1-yl)ethyl]amino}-1-piperidinyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.778092
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.25707984
• LogD (pH = 7.4): 1.09953
• Log P: 3.4712477
• Molar Refractivity: 137.8213 cm^3
• Polarizability: 47.80468 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.22
• LOG S: -5.93
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 9