3-(3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2H-chromen-2-one

• ChemBase ID: 832591
• Molecular Formular: C23H25N5O4
• Molecular Mass: 435.4757
• Monoisotopic Mass: 435.19065431
• SMILES: c1(C(=O)N2CC(Cn3nnc(C(=O)N4CCCC4)c3)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)N1CCCC(C1)Cn1nnc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C23H25N5O4/c29-21(18-12-17-7-1-2-8-20(17)32-23(18)31)27-11-5-6-16(13-27)14-28-15-19(24-25-28)22(30)26-9-3-4-10-26/h1-2,7-8,12,15-16H,3-6,9-11,13-14H2
• InChIKey: TZTYLLWLYVXRPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2H-chromen-2-one
• IUPAC Traditional name: 3-(3-{[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)chromen-2-one
• Synonyms: 3-[(3-{[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)carbonyl]-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4596763
• LogD (pH = 7.4): 1.4596766
• Log P: 1.4596766
• Molar Refractivity: 128.7799 cm^3
• Polarizability: 44.136414 Å^3
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.34
• LOG S: -3.91
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 4