2-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-N-propylaniline

• ChemBase ID: 432120
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: C(=O)(N1CC(Cn2nnc(c2)CN)CCC1)c1c(NCCC)cccc1
• Canonical SMILES: CCCNc1ccccc1C(=O)N1CCCC(C1)Cn1nnc(c1)CN
• InChI: InChI=1S/C19H28N6O/c1-2-9-21-18-8-4-3-7-17(18)19(26)24-10-5-6-15(12-24)13-25-14-16(11-20)22-23-25/h3-4,7-8,14-15,21H,2,5-6,9-13,20H2,1H3
• InChIKey: JJXZOYABXQGKDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-N-propylaniline
• IUPAC Traditional name: 2-(3-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-N-propylaniline
• Synonyms: 2-[(3-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)carbonyl]-N-propylaniline

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.563852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.727471
• LogD (pH = 7.4): 0.9391641
• Log P: 1.8396112
• Molar Refractivity: 115.848 cm^3
• Polarizability: 39.03788 Å^3
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.12
• LOG S: -2.76
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 7