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

• ChemBase ID: 746876
• Molecular Formular: C24H29N5O2
• Molecular Mass: 419.51936
• Monoisotopic Mass: 419.23212519
• SMILES: N1(c2ccc(NC(=O)COc3ccccc3)cc2)CCC(CC1)NCCn1cncc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCC(CC1)NCCn1cncc1)COc1ccccc1
• InChI: InChI=1S/C24H29N5O2/c30-24(18-31-23-4-2-1-3-5-23)27-21-6-8-22(9-7-21)29-14-10-20(11-15-29)26-13-17-28-16-12-25-19-28/h1-9,12,16,19-20,26H,10-11,13-15,17-18H2,(H,27,30)
• InChIKey: JESREMHIEJEFCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.789827
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3075374
• LogD (pH = 7.4): -0.1397703
• Log P: 2.3865888
• Molar Refractivity: 123.4086 cm^3
• Polarizability: 46.63468 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: 2.23
• LOG S: -4.95
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 9