N-(furan-2-ylmethyl)-3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

• ChemBase ID: 850959
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1(c(n[nH]c1=O)C1CN(C(=O)NCc2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1)NCc1ccco1
• InChI: InChI=1S/C19H21N5O3/c25-18(20-12-16-9-5-11-27-16)23-10-4-6-14(13-23)17-21-22-19(26)24(17)15-7-2-1-3-8-15/h1-3,5,7-9,11,14H,4,6,10,12-13H2,(H,20,25)(H,22,26)
• InChIKey: HTBQWQVOWBLMTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
• Synonyms: N-(2-furylmethyl)-3-(5-oxo-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8659831
• LogD (pH = 7.4): 1.8604699
• Log P: 1.866054
• Molar Refractivity: 98.2603 cm^3
• Polarizability: 37.34724 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.7
• LOG S: -2.48
• Polar Surface Area: 96.16 Å^2
• Rotatable Bonds: 4