N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide

• ChemBase ID: 360608
• Molecular Formular: C17H21FN4OS
• Molecular Mass: 348.4382432
• Monoisotopic Mass: 348.14201053
• SMILES: c1(c(nns1)C)C(=O)NCC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: Fc1ccccc1CN1CCCC(C1)CNC(=O)c1snnc1C
• InChI: InChI=1S/C17H21FN4OS/c1-12-16(24-21-20-12)17(23)19-9-13-5-4-8-22(10-13)11-14-6-2-3-7-15(14)18/h2-3,6-7,13H,4-5,8-11H2,1H3,(H,19,23)
• InChIKey: FSLUIXNIEJKNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• IUPAC Traditional name: N-({1-[(2-fluorophenyl)methyl]piperidin-3-yl}methyl)-4-methyl-1,2,3-thiadiazole-5-carboxamide
• Synonyms: N-{[1-(2-fluorobenzyl)piperidin-3-yl]methyl}-4-methyl-1,2,3-thiadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.512041
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.09957672
• LogD (pH = 7.4): 1.6544691
• Log P: 2.296248
• Molar Refractivity: 93.706 cm^3
• Polarizability: 34.86177 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.2
• LOG S: -3.62
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5