methyl[(1S)-1-phenylethyl]{[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amine

• ChemBase ID: 545127
• Molecular Formular: C17H25N5
• Molecular Mass: 299.4139
• Monoisotopic Mass: 299.21099583
• SMILES: n1n(cc(n1)CN([C@H](c1ccccc1)C)C)C1CCNCC1
• Canonical SMILES: C[C@@H](c1ccccc1)N(Cc1nnn(c1)C1CCNCC1)C
• InChI: InChI=1S/C17H25N5/c1-14(15-6-4-3-5-7-15)21(2)12-16-13-22(20-19-16)17-8-10-18-11-9-17/h3-7,13-14,17-18H,8-12H2,1-2H3/t14-/m0/s1
• InChIKey: HZFQUVBDBVUFFZ-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(1S)-1-phenylethyl]{[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl}amine
• IUPAC Traditional name: methyl[(1S)-1-phenylethyl]{[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]methyl}amine
• Synonyms: (1S)-N-methyl-1-phenyl-N-[(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)methyl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9581318
• LogD (pH = 7.4): -0.942262
• Log P: 1.827905
• Molar Refractivity: 100.5267 cm^3
• Polarizability: 34.67463 Å^3
• Polar Surface Area: 45.98 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: 0.99
• LOG S: -1.22
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 5