N-[4-(4-{[1-(1H-1,3-benzodiazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]-4-methoxybenzamide

• ChemBase ID: 324359
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: c1(nc2c([nH]1)cccc2)C(NC1CCN(c2ccc(NC(=O)c3ccc(cc3)OC)cc2)CC1)C
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccc(cc1)N1CCC(CC1)NC(c1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C28H31N5O2/c1-19(27-31-25-5-3-4-6-26(25)32-27)29-22-15-17-33(18-16-22)23-11-9-21(10-12-23)30-28(34)20-7-13-24(35-2)14-8-20/h3-14,19,22,29H,15-18H2,1-2H3,(H,30,34)(H,31,32)
• InChIKey: ZCUPUOMAWCATLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): 1.5645294
• LogD (pH = 7.4): 3.2659452
• Log P: 4.3119235
• Molar Refractivity: 139.9837 cm^3
• Polarizability: 54.21765 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.41222
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 3
• Log P: 4.13
• LOG S: -6.04
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4