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

• ChemBase ID: 447976
• Molecular Formular: C23H25N5O4
• Molecular Mass: 435.4757
• Monoisotopic Mass: 435.19065431
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N1CCC(n2nnc(c2)C(=O)N2CCCCC2)CC1
• Canonical SMILES: O=C(c1cc2ccccc2oc1=O)N1CCC(CC1)n1nnc(c1)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H25N5O4/c29-21(18-14-16-6-2-3-7-20(16)32-23(18)31)27-12-8-17(9-13-27)28-15-19(24-25-28)22(30)26-10-4-1-5-11-26/h2-3,6-7,14-15,17H,1,4-5,8-13H2
• InChIKey: BDBLHGBPEIEJSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4020876
• LogD (pH = 7.4): 1.4020878
• Log P: 1.4020878
• Molar Refractivity: 128.6617 cm^3
• Polarizability: 44.13628 Å^3
• Polar Surface Area: 97.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.28
• LOG S: -4.2
• Polar Surface Area: 101.54 Å^2
• Rotatable Bonds: 3