(1-{[1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

• ChemBase ID: 570107
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(c(oc(c1)C)c1ccccc1)C(=O)N1CC(Cn2nnc(c2)CN)CCC1
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)c1cc(oc1c1ccccc1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-10-19(20(28-15)17-7-3-2-4-8-17)21(27)25-9-5-6-16(12-25)13-26-14-18(11-22)23-24-26/h2-4,7-8,10,14,16H,5-6,9,11-13,22H2,1H3
• InChIKey: VTASBZPCPXZQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-{[1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine
• IUPAC Traditional name: (1-{[1-(5-methyl-2-phenylfuran-3-carbonyl)piperidin-3-yl]methyl}-1,2,3-triazol-4-yl)methanamine
• Synonyms: 1-(1-{[1-(5-methyl-2-phenyl-3-furoyl)piperidin-3-yl]methyl}-1H-1,2,3-triazol-4-yl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.82098085
• LogD (pH = 7.4): 0.8441087
• Log P: 1.744536
• Molar Refractivity: 119.0584 cm^3
• Polarizability: 41.957443 Å^3
• Polar Surface Area: 90.18 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: 1.78
• LOG S: -3.49
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5