N-{[1-(9-methyl-9H-carbazole-3-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide

• ChemBase ID: 601920
• Molecular Formular: C25H25N3O3
• Molecular Mass: 415.4843
• Monoisotopic Mass: 415.18959168
• SMILES: n1(c2c(c3c1cccc3)cc(C(=O)N1CC(CNC(=O)c3occc3)CCC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)c1ccccc1n2C)N1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C25H25N3O3/c1-27-21-8-3-2-7-19(21)20-14-18(10-11-22(20)27)25(30)28-12-4-6-17(16-28)15-26-24(29)23-9-5-13-31-23/h2-3,5,7-11,13-14,17H,4,6,12,15-16H2,1H3,(H,26,29)
• InChIKey: MKIGCXMRUZYBIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(9-methyl-9H-carbazole-3-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• IUPAC Traditional name: N-{[1-(9-methylcarbazole-3-carbonyl)piperidin-3-yl]methyl}furan-2-carboxamide
• Synonyms: N-({1-[(9-methyl-9H-carbazol-3-yl)carbonyl]-3-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.0257635
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.059157
• LogD (pH = 7.4): 3.0591571
• Log P: 3.0591571
• Molar Refractivity: 119.8469 cm^3
• Polarizability: 47.254047 Å^3
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -5.67
• Polar Surface Area: 67.48 Å^2
• Rotatable Bonds: 4