ethyl({[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]methyl})(pyridin-3-ylmethyl)amine

• ChemBase ID: 506487
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: n1n(cc(n1)CN(Cc1cnccc1)CC)C1CCNCC1
• Canonical SMILES: CCN(Cc1nnn(c1)C1CCNCC1)Cc1cccnc1
• InChI: InChI=1S/C16H24N6/c1-2-21(11-14-4-3-7-18-10-14)12-15-13-22(20-19-15)16-5-8-17-9-6-16/h3-4,7,10,13,16-17H,2,5-6,8-9,11-12H2,1H3
• InChIKey: NHGBVONVNUHJEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.6672952
• LogD (pH = 7.4): -2.1039083
• Log P: 0.5504655
• Molar Refractivity: 98.6996 cm^3
• Polarizability: 33.765724 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.28
• LOG S: -0.15
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 6