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

• ChemBase ID: 409901
• Molecular Formular: C18H23F2N5O2
• Molecular Mass: 379.4043264
• Monoisotopic Mass: 379.18198144
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)F)F)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N5O2/c1-27-9-6-21-18(26)17-12-25(23-22-17)14-4-7-24(8-5-14)11-13-2-3-15(19)16(20)10-13/h2-3,10,12,14H,4-9,11H2,1H3,(H,21,26)
• InChIKey: PMGYROGLOFMRMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.695544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3801793
• LogD (pH = 7.4): 1.191609
• Log P: 1.4701043
• Molar Refractivity: 108.4615 cm^3
• Polarizability: 36.146347 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.43
• LOG S: -3.92
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6