N,N-diethyl-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide

• ChemBase ID: 791628
• Molecular Formular: C22H31N5O2
• Molecular Mass: 397.51384
• Monoisotopic Mass: 397.24777526
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CC(C(=O)N(CC)CC)CCC1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)C(=O)c1nnn(c1)CCCc1ccccc1)CC
• InChI: InChI=1S/C22H31N5O2/c1-3-25(4-2)21(28)19-13-9-14-26(16-19)22(29)20-17-27(24-23-20)15-8-12-18-10-6-5-7-11-18/h5-7,10-11,17,19H,3-4,8-9,12-16H2,1-2H3
• InChIKey: CIGUJPWCRQTKCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperidine-3-carboxamide
• Synonyms: N,N-diethyl-1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.744819
• LogD (pH = 7.4): 2.7448194
• Log P: 2.7448194
• Molar Refractivity: 125.1275 cm^3
• Polarizability: 42.968765 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.38
• LOG S: -4.03
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6