N-(furan-2-ylmethyl)-N-(2-methylpropyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 346783
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1occc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1ccco1)C
• InChI: InChI=1S/C18H27N5O2/c1-14(2)10-22(12-16-6-4-8-25-16)18(24)17-13-23(21-20-17)11-15-5-3-7-19-9-15/h4,6,8,13-15,19H,3,5,7,9-12H2,1-2H3
• InChIKey: AEWXLJBCWPNNPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-(2-methylpropyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-(2-methylpropyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2-furylmethyl)-N-isobutyl-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3520254
• LogD (pH = 7.4): -0.8812197
• Log P: 1.8790114
• Molar Refractivity: 107.4415 cm^3
• Polarizability: 36.555233 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -2.95
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7