2-(1-{[1-(furan-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

• ChemBase ID: 442296
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(nnn(c1)CC1CN(C(=O)c2occc2)CCC1)c1ncccc1
• Canonical SMILES: O=C(c1ccco1)N1CCCC(C1)Cn1nnc(c1)c1ccccn1
• InChI: InChI=1S/C18H19N5O2/c24-18(17-7-4-10-25-17)22-9-3-5-14(11-22)12-23-13-16(20-21-23)15-6-1-2-8-19-15/h1-2,4,6-8,10,13-14H,3,5,9,11-12H2
• InChIKey: AFZYDBMWPDDSRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[1-(furan-2-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)pyridine
• IUPAC Traditional name: 2-(1-{[1-(furan-2-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)pyridine
• Synonyms: 2-(1-{[1-(2-furoyl)-3-piperidinyl]methyl}-1H-1,2,3-triazol-4-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8917557
• LogD (pH = 7.4): 1.8917625
• Log P: 1.8917626
• Molar Refractivity: 103.0566 cm^3
• Polarizability: 35.94557 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.22
• LOG S: -2.7
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4