[1-({1-[5-(3-methylphenyl)furan-2-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

• ChemBase ID: 425414
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: n1nc(cn1CC1CN(C(=O)c2oc(cc2)c2cc(ccc2)C)CCC1)CN
• Canonical SMILES: NCc1nnn(c1)CC1CCCN(C1)C(=O)c1ccc(o1)c1cccc(c1)C
• InChI: InChI=1S/C21H25N5O2/c1-15-4-2-6-17(10-15)19-7-8-20(28-19)21(27)25-9-3-5-16(12-25)13-26-14-18(11-22)23-24-26/h2,4,6-8,10,14,16H,3,5,9,11-13,22H2,1H3
• InChIKey: WZAPNLGZRVESFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-({1-[5-(3-methylphenyl)furan-2-carbonyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine
• IUPAC Traditional name: [1-({1-[5-(3-methylphenyl)furan-2-carbonyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]methanamine
• Synonyms: 1-[1-({1-[5-(3-methylphenyl)-2-furoyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5871196
• LogD (pH = 7.4): 1.0779699
• Log P: 1.9783973
• Molar Refractivity: 118.8274 cm^3
• Polarizability: 41.957787 Å^3
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.78
• LOG S: -3.49
• Polar Surface Area: 90.18 Å^2
• Rotatable Bonds: 5