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

• ChemBase ID: 714712
• Molecular Formular: C18H23F2N5O2
• Molecular Mass: 379.4043264
• Monoisotopic Mass: 379.18198144
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(c(cc2)F)F)CC1)C(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H23F2N5O2/c19-15-3-2-13(10-16(15)20)11-24-7-4-14(5-8-24)25-12-17(22-23-25)18(27)21-6-1-9-26/h2-3,10,12,14,26H,1,4-9,11H2,(H,21,27)
• InChIKey: PCUYZNUSXDWVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.724231
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.96342295
• LogD (pH = 7.4): 0.60840577
• Log P: 0.88693756
• Molar Refractivity: 108.5757 cm^3
• Polarizability: 36.07837 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.13
• LOG S: -3.95
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7