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

• ChemBase ID: 623957
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: c1(nnn(c1)CC1CCN(C(=O)NCc2occc2)CC1)c1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)c1ccccn1)NCc1ccco1
• InChI: InChI=1S/C19H22N6O2/c26-19(21-12-16-4-3-11-27-16)24-9-6-15(7-10-24)13-25-14-18(22-23-25)17-5-1-2-8-20-17/h1-5,8,11,14-15H,6-7,9-10,12-13H2,(H,21,26)
• InChIKey: ZSVWZLKJNPZUQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.556788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6106281
• LogD (pH = 7.4): 1.610635
• Log P: 1.6106352
• Molar Refractivity: 110.6709 cm^3
• Polarizability: 39.05308 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: 1.39
• LOG S: -3.06
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5