{[3-(furan-2-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine

• ChemBase ID: 865292
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1occc1)CN(Cc1ncccc1)C
• Canonical SMILES: CN1CCC(CC1)n1nc(nc1CN(Cc1ccccn1)C)c1ccco1
• InChI: InChI=1S/C20H26N6O/c1-24-11-8-17(9-12-24)26-19(22-20(23-26)18-7-5-13-27-18)15-25(2)14-16-6-3-4-10-21-16/h3-7,10,13,17H,8-9,11-12,14-15H2,1-2H3
• InChIKey: MQOGJTZPOSKFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(furan-2-yl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC Traditional name: {[5-(furan-2-yl)-2-(1-methylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• Synonyms: 1-[3-(2-furyl)-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]-N-methyl-N-(pyridin-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5135256
• LogD (pH = 7.4): 0.4163757
• Log P: 1.867806
• Molar Refractivity: 127.1918 cm^3
• Polarizability: 40.92087 Å^3
• Polar Surface Area: 63.22 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 0
• Log P: 1.8
• LOG S: -1.1
• Polar Surface Area: 63.22 Å^2