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

• ChemBase ID: 715080
• Molecular Formular: C19H26ClN5O
• Molecular Mass: 375.89564
• Monoisotopic Mass: 375.18258816
• SMILES: c1(nnn(c1)C1CN(Cc2c(Cl)cccc2)CCC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)C1CCCN(C1)Cc1ccccc1Cl)CC
• InChI: InChI=1S/C19H26ClN5O/c1-3-24(4-2)19(26)18-14-25(22-21-18)16-9-7-11-23(13-16)12-15-8-5-6-10-17(15)20/h5-6,8,10,14,16H,3-4,7,9,11-13H2,1-2H3
• InChIKey: VAYYPHVITKDCQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2382195
• LogD (pH = 7.4): 2.8759003
• Log P: 3.2304156
• Molar Refractivity: 115.9631 cm^3
• Polarizability: 39.707508 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: 5
• H Donor: 0
• Log P: 3.82
• LOG S: -3.08
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4