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

• ChemBase ID: 749126
• Molecular Formular: C18H24ClN5O
• Molecular Mass: 361.86906
• Monoisotopic Mass: 361.16693809
• SMILES: c1(nnn(c1)CCC1NCCCC1)C(=O)NCCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCNC(=O)c1nnn(c1)CCC1CCCCN1
• InChI: InChI=1S/C18H24ClN5O/c19-15-5-3-4-14(12-15)7-10-21-18(25)17-13-24(23-22-17)11-8-16-6-1-2-9-20-16/h3-5,12-13,16,20H,1-2,6-11H2,(H,21,25)
• InChIKey: LBLKLKJOQRBCPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.749115
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5297383
• LogD (pH = 7.4): -0.11305473
• Log P: 2.5379953
• Molar Refractivity: 110.4959 cm^3
• Polarizability: 37.868774 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.4
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 7