N-(2-{4-[1-(propan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)aniline

• ChemBase ID: 485906
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: n1nn(cc1C1CCN(CC1)C(C)C)CCNc1ccccc1
• Canonical SMILES: CC(N1CCC(CC1)c1nnn(c1)CCNc1ccccc1)C
• InChI: InChI=1S/C18H27N5/c1-15(2)22-11-8-16(9-12-22)18-14-23(21-20-18)13-10-19-17-6-4-3-5-7-17/h3-7,14-16,19H,8-13H2,1-2H3
• InChIKey: HUNVRNVCCGUILW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[1-(propan-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-1-yl}ethyl)aniline
• IUPAC Traditional name: N-{2-[4-(1-isopropylpiperidin-4-yl)-1,2,3-triazol-1-yl]ethyl}aniline
• Synonyms: N-{2-[4-(1-isopropylpiperidin-4-yl)-1H-1,2,3-triazol-1-yl]ethyl}aniline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.58386916
• LogD (pH = 7.4): 1.0014886
• Log P: 2.686108
• Molar Refractivity: 107.0864 cm^3
• Polarizability: 36.055534 Å^3
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -2.24
• Polar Surface Area: 45.98 Å^2
• Rotatable Bonds: 6