N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-N-methyl-3-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase ID: 750667
• Molecular Formular: C22H24FN5O
• Molecular Mass: 393.4572632
• Monoisotopic Mass: 393.19648863
• SMILES: C(=O)(N(C1CN(Cc2c(F)cccc2)CCC1)C)c1cc(n2cnnc2)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)n1cnnc1)C1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C22H24FN5O/c1-26(22(29)17-7-4-8-19(12-17)28-15-24-25-16-28)20-9-5-11-27(14-20)13-18-6-2-3-10-21(18)23/h2-4,6-8,10,12,15-16,20H,5,9,11,13-14H2,1H3
• InChIKey: LYSBCTAQTFEVFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.55980384
• LogD (pH = 7.4): 2.139367
• Log P: 2.4253352
• Molar Refractivity: 123.1537 cm^3
• Polarizability: 42.2967 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -3.66
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5