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

• ChemBase ID: 485508
• Molecular Formular: C17H23N5O2
• Molecular Mass: 329.39682
• Monoisotopic Mass: 329.185175
• SMILES: n1n(cc(n1)CN1CCCC1)C1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CCC(CC1)n1nnc(c1)CN1CCCC1
• InChI: InChI=1S/C17H23N5O2/c23-17(16-4-3-11-24-16)21-9-5-15(6-10-21)22-13-14(18-19-22)12-20-7-1-2-8-20/h3-4,11,13,15H,1-2,5-10,12H2
• InChIKey: PVAXECGXMODKSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-(furan-2-carbonyl)-4-[4-(pyrrolidin-1-ylmethyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(2-furoyl)-4-[4-(pyrrolidin-1-ylmethyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.155555
• LogD (pH = 7.4): 0.37480858
• Log P: 0.6170177
• Molar Refractivity: 101.6636 cm^3
• Polarizability: 34.074654 Å^3
• Polar Surface Area: 67.4 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: -0.41
• LOG S: -2.56
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4