1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine

• ChemBase ID: 697891
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: C(=O)(C1CN(Cc2occc2)CCC1)N1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)N1CCC(CC1)c1nnc[nH]1
• InChI: InChI=1S/C18H25N5O2/c24-18(23-8-5-14(6-9-23)17-19-13-20-21-17)15-3-1-7-22(11-15)12-16-4-2-10-25-16/h2,4,10,13-15H,1,3,5-9,11-12H2,(H,19,20,21)
• InChIKey: FMBANSGEZNVJFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• IUPAC Traditional name: 1-[1-(furan-2-ylmethyl)piperidine-3-carbonyl]-4-(4H-1,2,4-triazol-3-yl)piperidine
• Synonyms: 1-(2-furylmethyl)-3-{[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.804814
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.7678294
• LogD (pH = 7.4): -1.1409587
• Log P: -0.62436175
• Molar Refractivity: 96.243 cm^3
• Polarizability: 36.118065 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.56
• LOG S: -2.18
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4