N-[1-(4-chlorophenyl)cyclobutyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 575437
• Molecular Formular: C19H24ClN5O
• Molecular Mass: 373.87976
• Monoisotopic Mass: 373.16693809
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NC1(c2ccc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(cc1)C1(CCC1)NC(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C19H24ClN5O/c20-16-6-4-15(5-7-16)19(8-2-9-19)22-18(26)17-13-25(24-23-17)12-14-3-1-10-21-11-14/h4-7,13-14,21H,1-3,8-12H2,(H,22,26)
• InChIKey: RKDMFPCBHTUJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-chlorophenyl)cyclobutyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[1-(4-chlorophenyl)cyclobutyl]-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-[1-(4-chlorophenyl)cyclobutyl]-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.938214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.44228208
• LogD (pH = 7.4): 0.02909907
• Log P: 2.6622417
• Molar Refractivity: 112.9163 cm^3
• Polarizability: 38.980778 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.49
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 5