4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide

• ChemBase ID: 852616
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1nc(cn1CC1CCN(C(=O)NCc2occc2)CC1)C1CCCC1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1nnc(c1)C1CCCC1)NCc1ccco1
• InChI: InChI=1S/C19H27N5O2/c25-19(20-12-17-6-3-11-26-17)23-9-7-15(8-10-23)13-24-14-18(21-22-24)16-4-1-2-5-16/h3,6,11,14-16H,1-2,4-5,7-10,12-13H2,(H,20,25)
• InChIKey: YAIPQZIUVDSVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[(4-cyclopentyl-1,2,3-triazol-1-yl)methyl]-N-(furan-2-ylmethyl)piperidine-1-carboxamide
• Synonyms: 4-[(4-cyclopentyl-1H-1,2,3-triazol-1-yl)methyl]-N-(2-furylmethyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.248007
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2096813
• LogD (pH = 7.4): 2.209685
• Log P: 2.2096853
• Molar Refractivity: 109.6283 cm^3
• Polarizability: 37.416515 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.72
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5