N-[4-(4-{[2-(1H-imidazol-1-yl)ethyl]amino}piperidin-1-yl)phenyl]-2-(4-methoxyphenyl)acetamide

• ChemBase ID: 607911
• Molecular Formular: C25H31N5O2
• Molecular Mass: 433.54594
• Monoisotopic Mass: 433.24777526
• SMILES: N1(c2ccc(NC(=O)Cc3ccc(cc3)OC)cc2)CCC(CC1)NCCn1cncc1
• Canonical SMILES: COc1ccc(cc1)CC(=O)Nc1ccc(cc1)N1CCC(CC1)NCCn1cncc1
• InChI: InChI=1S/C25H31N5O2/c1-32-24-8-2-20(3-9-24)18-25(31)28-22-4-6-23(7-5-22)30-14-10-21(11-15-30)27-13-17-29-16-12-26-19-29/h2-9,12,16,19,21,27H,10-11,13-15,17-18H2,1H3,(H,28,31)
• InChIKey: FVAPZPZJSZJCEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.493006
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1481404
• LogD (pH = 7.4): 0.01998941
• Log P: 2.5463538
• Molar Refractivity: 128.6316 cm^3
• Polarizability: 48.474007 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.17
• LOG S: -5.17
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 8