N-benzyl-2-[4-(4-{[3-(1H-pyrazol-1-yl)propyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 372011
• Molecular Formular: C26H33N5O
• Molecular Mass: 431.57312
• Monoisotopic Mass: 431.2685107
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(CC1)NCCCn1nccc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCCn1cccn1)NCc1ccccc1
• InChI: InChI=1S/C26H33N5O/c32-26(28-21-23-6-2-1-3-7-23)20-22-8-10-25(11-9-22)30-18-12-24(13-19-30)27-14-4-16-31-17-5-15-29-31/h1-3,5-11,15,17,24,27H,4,12-14,16,18-21H2,(H,28,32)
• InChIKey: SWKMLWKNHYRVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.764983
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44951436
• LogD (pH = 7.4): -0.020097503
• Log P: 2.7935433
• Molar Refractivity: 141.1399 cm^3
• Polarizability: 49.65765 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -5.68
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 10