N-(furan-2-ylmethyl)-3-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide

• ChemBase ID: 461483
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1nc(cn1CC1CN(C(=O)NCc2occc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1nnc(c1)c1cccnc1)NCc1ccco1
• InChI: InChI=1S/C19H22N6O2/c26-19(21-11-17-6-3-9-27-17)24-8-2-4-15(12-24)13-25-14-18(22-23-25)16-5-1-7-20-10-16/h1,3,5-7,9-10,14-15H,2,4,8,11-13H2,(H,21,26)
• InChIKey: WLMSYESVDXYUGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-{[4-(pyridin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-{[4-(pyridin-3-yl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carboxamide
• Synonyms: N-(2-furylmethyl)-3-{[4-(3-pyridinyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.432133
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2519628
• LogD (pH = 7.4): 1.2661568
• Log P: 1.2663416
• Molar Refractivity: 110.9441 cm^3
• Polarizability: 39.126663 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.29
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5