1-[4-(furan-2-yl)phenyl]-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine

• ChemBase ID: 522779
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: n1(c(nnc1)CCNC1CCN(c2ccc(c3occc3)cc2)CC1)C
• Canonical SMILES: Cn1cnnc1CCNC1CCN(CC1)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H25N5O/c1-24-15-22-23-20(24)8-11-21-17-9-12-25(13-10-17)18-6-4-16(5-7-18)19-3-2-14-26-19/h2-7,14-15,17,21H,8-13H2,1H3
• InChIKey: NQHKXNJEAUEFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(furan-2-yl)phenyl]-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• IUPAC Traditional name: 1-[4-(furan-2-yl)phenyl]-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]piperidin-4-amine
• Synonyms: 1-[4-(2-furyl)phenyl]-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-4-piperidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5872587
• LogD (pH = 7.4): -0.6460919
• Log P: 1.6119266
• Molar Refractivity: 104.8768 cm^3
• Polarizability: 40.188236 Å^3
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.43
• LOG S: -1.97
• Polar Surface Area: 59.12 Å^2
• Rotatable Bonds: 6