N,2-dimethyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}furan-3-carboxamide

• ChemBase ID: 492029
• Molecular Formular: C29H30N4O3
• Molecular Mass: 482.5735
• Monoisotopic Mass: 482.23179084
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc4nccnc4cc3)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: CN(C(=O)c1ccoc1C)C(C1CCN(CC1)C(=O)c1ccc2c(c1)nccn2)Cc1ccccc1
• InChI: InChI=1S/C29H30N4O3/c1-20-24(12-17-36-20)29(35)32(2)27(18-21-6-4-3-5-7-21)22-10-15-33(16-11-22)28(34)23-8-9-25-26(19-23)31-14-13-30-25/h3-9,12-14,17,19,22,27H,10-11,15-16,18H2,1-2H3
• InChIKey: LDAQLOUJSFONIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}furan-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-{2-phenyl-1-[1-(quinoxaline-6-carbonyl)piperidin-4-yl]ethyl}furan-3-carboxamide
• Synonyms: N,2-dimethyl-N-{2-phenyl-1-[1-(6-quinoxalinylcarbonyl)-4-piperidinyl]ethyl}-3-furamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.578237
• LogD (pH = 7.4): 3.5782545
• Log P: 3.5782547
• Molar Refractivity: 138.2339 cm^3
• Polarizability: 53.548443 Å^3
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.69
• LOG S: -4.74
• Polar Surface Area: 79.54 Å^2
• Rotatable Bonds: 6