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

• ChemBase ID: 332412
• Molecular Formular: C18H24FN5O2
• Molecular Mass: 361.4138632
• Monoisotopic Mass: 361.19140325
• SMILES: c1(nnn(c1)C1CCN(Cc2cc(F)ccc2)CC1)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nnn(c1)C1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H24FN5O2/c1-26-10-7-20-18(25)17-13-24(22-21-17)16-5-8-23(9-6-16)12-14-3-2-4-15(19)11-14/h2-4,11,13,16H,5-10,12H2,1H3,(H,20,25)
• InChIKey: YYQJRVUMYXCQNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.695603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0930617
• LogD (pH = 7.4): 0.66501004
• Log P: 1.3274024
• Molar Refractivity: 108.2451 cm^3
• Polarizability: 36.396896 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: 2.36
• LOG S: -3.6
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6