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

• ChemBase ID: 469653
• Molecular Formular: C19H26ClN5O2
• Molecular Mass: 391.89504
• Monoisotopic Mass: 391.17750278
• SMILES: c1(nc([nH]n1)Cl)C(=O)N(CC1CN(CCc2ccc(cc2)OC)CCC1)C
• Canonical SMILES: COc1ccc(cc1)CCN1CCCC(C1)CN(C(=O)c1n[nH]c(n1)Cl)C
• InChI: InChI=1S/C19H26ClN5O2/c1-24(18(26)17-21-19(20)23-22-17)12-15-4-3-10-25(13-15)11-9-14-5-7-16(27-2)8-6-14/h5-8,15H,3-4,9-13H2,1-2H3,(H,21,22,23)
• InChIKey: XRDMLRAIVBRFPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.745822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33135903
• LogD (pH = 7.4): 0.76513654
• Log P: 0.7386086
• Molar Refractivity: 108.4792 cm^3
• Polarizability: 40.51115 Å^3
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.62
• LOG S: -4.29
• Polar Surface Area: 74.35 Å^2
• Rotatable Bonds: 7