N,N-diethyl-1-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 535282
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c1(nnn(c1)CC1CN(Cc2cnccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)CC1CCCN(C1)Cc1cccnc1)CC
• InChI: InChI=1S/C19H28N6O/c1-3-24(4-2)19(26)18-15-25(22-21-18)14-17-8-6-10-23(13-17)12-16-7-5-9-20-11-16/h5,7,9,11,15,17H,3-4,6,8,10,12-14H2,1-2H3
• InChIKey: GTEZBDPVLXBHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-diethyl-1-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N,N-diethyl-1-{[1-(pyridin-3-ylmethyl)piperidin-3-yl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N,N-diethyl-1-{[1-(3-pyridinylmethyl)-3-piperidinyl]methyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.3717707
• LogD (pH = 7.4): 0.38895285
• Log P: 1.453453
• Molar Refractivity: 113.9414 cm^3
• Polarizability: 38.773754 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.08
• LOG S: -1.77
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5