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

• ChemBase ID: 488524
• Molecular Formular: C19H25ClFN5O
• Molecular Mass: 393.8861032
• Monoisotopic Mass: 393.17316635
• SMILES: c1(nc([nH]n1)Cl)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c(n1)Cl)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C19H25ClFN5O/c1-2-26(18(27)17-22-19(20)24-23-17)13-15-6-4-9-25(12-15)10-8-14-5-3-7-16(21)11-14/h3,5,7,11,15H,2,4,6,8-10,12-13H2,1H3,(H,22,23,24)
• InChIKey: UIXVVDVIUZRRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.7439957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0805374
• LogD (pH = 7.4): 1.546199
• Log P: 1.5025942
• Molar Refractivity: 106.981 cm^3
• Polarizability: 39.52155 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.29
• LOG S: -4.88
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7