N-[4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide

• ChemBase ID: 823844
• Molecular Formular: C30H35N5O2
• Molecular Mass: 497.6312
• Monoisotopic Mass: 497.27907539
• SMILES: n1c([nH]c2c1cc(cc2)C)C(NC1CCN(c2ccc(NC(=O)COc3ccccc3)cc2)CC1)CC
• Canonical SMILES: CCC(c1nc2c([nH]1)ccc(c2)C)NC1CCN(CC1)c1ccc(cc1)NC(=O)COc1ccccc1
• InChI: InChI=1S/C30H35N5O2/c1-3-26(30-33-27-14-9-21(2)19-28(27)34-30)31-23-15-17-35(18-16-23)24-12-10-22(11-13-24)32-29(36)20-37-25-7-5-4-6-8-25/h4-14,19,23,26,31H,3,15-18,20H2,1-2H3,(H,32,36)(H,33,34)
• InChIKey: WRPQYJCAGPZCHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[4-(4-{[1-(5-methyl-1H-1,3-benzodiazol-2-yl)propyl]amino}piperidin-1-yl)phenyl]-2-phenoxyacetamide
• Synonyms: N-[4-(4-{[1-(5-methyl-1H-benzimidazol-2-yl)propyl]amino}-1-piperidinyl)phenyl]-2-phenoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.64441
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.3167474
• LogD (pH = 7.4): 3.9726183
• Log P: 5.1682677
• Molar Refractivity: 148.3773 cm^3
• Polarizability: 57.854076 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.98
• LOG S: -6.97
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 8