N,N-diethyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine-3-carboxamide

• ChemBase ID: 430953
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: n1n(cc(n1)CN1CC(C(=O)N(CC)CC)CCC1)c1ccccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1nnn(c1)c1ccccc1)CC
• InChI: InChI=1S/C19H27N5O/c1-3-23(4-2)19(25)16-9-8-12-22(13-16)14-17-15-24(21-20-17)18-10-6-5-7-11-18/h5-7,10-11,15-16H,3-4,8-9,12-14H2,1-2H3
• InChIKey: LHRGXJRGTBIUPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4754718
• LogD (pH = 7.4): 2.0255277
• Log P: 2.2841008
• Molar Refractivity: 100.1379 cm^3
• Polarizability: 38.78969 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.03
• LOG S: -3.42
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 6