3-chloro-N-(4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide

• ChemBase ID: 429963
• Molecular Formular: C28H28ClN5O
• Molecular Mass: 486.00782
• Monoisotopic Mass: 485.19823822
• SMILES: C(=O)(Nc1ccc(N2CCC(N(Cc3cc4nccnc4cc3)C)CC2)cc1)c1cc(Cl)ccc1
• Canonical SMILES: CN(C1CCN(CC1)c1ccc(cc1)NC(=O)c1cccc(c1)Cl)Cc1ccc2c(c1)nccn2
• InChI: InChI=1S/C28H28ClN5O/c1-33(19-20-5-10-26-27(17-20)31-14-13-30-26)24-11-15-34(16-12-24)25-8-6-23(7-9-25)32-28(35)21-3-2-4-22(29)18-21/h2-10,13-14,17-18,24H,11-12,15-16,19H2,1H3,(H,32,35)
• InChIKey: UOIDCQUEJQXVBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• IUPAC Traditional name: 3-chloro-N-(4-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}phenyl)benzamide
• Synonyms: 3-chloro-N-(4-{4-[methyl(6-quinoxalinylmethyl)amino]-1-piperidinyl}phenyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.991461
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.488472
• LogD (pH = 7.4): 2.8392794
• Log P: 4.854331
• Molar Refractivity: 142.281 cm^3
• Polarizability: 54.962475 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.72
• LOG S: -6.47
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 6