2-(1-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine

• ChemBase ID: 857028
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c1(nnn(c1)C1CCN(C(=O)c2ccc(c3occc3)cc2)CC1)C(N)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)c1ccco1)N1CCC(CC1)n1nnc(c1)C(N)(C)C
• InChI: InChI=1S/C21H25N5O2/c1-21(2,22)19-14-26(24-23-19)17-9-11-25(12-10-17)20(27)16-7-5-15(6-8-16)18-4-3-13-28-18/h3-8,13-14,17H,9-12,22H2,1-2H3
• InChIKey: DBHXNHMBGOFWCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)propan-2-amine
• IUPAC Traditional name: 2-(1-{1-[4-(furan-2-yl)benzoyl]piperidin-4-yl}-1,2,3-triazol-4-yl)propan-2-amine
• Synonyms: 2-(1-{1-[4-(2-furyl)benzoyl]-4-piperidinyl}-1H-1,2,3-triazol-4-yl)-2-propanamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.72
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5
• H Donor: 1
• Log P: 0.88

JChem

• Molar Refractivity: 118.3967 cm^3
• Polarizability: 42.026062 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7744044
• LogD (pH = 7.4): 0.7053496
• Log P: 2.0443473