1-{4-[4-(4-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one

• ChemBase ID: 570234
• Molecular Formular: C18H31N5O
• Molecular Mass: 333.47164
• Monoisotopic Mass: 333.25286064
• SMILES: n1n(cc(n1)CCCC)C1CCN(C2CCN(C(=O)C)CC2)CC1
• Canonical SMILES: CCCCc1nnn(c1)C1CCN(CC1)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C18H31N5O/c1-3-4-5-16-14-23(20-19-16)18-8-12-22(13-9-18)17-6-10-21(11-7-17)15(2)24/h14,17-18H,3-13H2,1-2H3
• InChIKey: RPKQZQPDCSASTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[4-(4-butyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]piperidin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[4-(4-butyl-1,2,3-triazol-1-yl)piperidin-1-yl]piperidin-1-yl}ethanone
• Synonyms: 1'-acetyl-4-(4-butyl-1H-1,2,3-triazol-1-yl)-1,4'-bipiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.2778857
• LogD (pH = 7.4): -0.80488443
• Log P: 1.02178
• Molar Refractivity: 106.9122 cm^3
• Polarizability: 36.84749 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.22
• LOG S: -2.76
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 8