1-[(2-chlorophenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 691453
• Molecular Formular: C19H24ClN5O
• Molecular Mass: 373.87976
• Monoisotopic Mass: 373.16693809
• SMILES: c1(nnn(c1)C1CCN(Cc2c(Cl)cccc2)CC1)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCN(CC1)Cc1ccccc1Cl)N1CCCC1
• InChI: InChI=1S/C19H24ClN5O/c20-17-6-2-1-5-15(17)13-23-11-7-16(8-12-23)25-14-18(21-22-25)19(26)24-9-3-4-10-24/h1-2,5-6,14,16H,3-4,7-13H2
• InChIKey: QACLMZKVIOUYDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-4-[4-(pyrrolidine-1-carbonyl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(2-chlorobenzyl)-4-[4-(1-pyrrolidinylcarbonyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.19924463
• LogD (pH = 7.4): 1.9273971
• Log P: 2.4651942
• Molar Refractivity: 114.2277 cm^3
• Polarizability: 38.98602 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.57
• LOG S: -3.44
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4