1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyrrolidin-1-yl)piperidine

• ChemBase ID: 496714
• Molecular Formular: C19H24ClN5O
• Molecular Mass: 373.87976
• Monoisotopic Mass: 373.16693809
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC(N2CCCC2)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H24ClN5O/c20-17-6-2-1-5-15(17)13-25-14-18(21-22-25)19(26)24-11-7-16(8-12-24)23-9-3-4-10-23/h1-2,5-6,14,16H,3-4,7-13H2
• InChIKey: MSRCPHMAOJHIDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}-4-(pyrrolidin-1-yl)piperidine
• IUPAC Traditional name: 1-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}-4-(pyrrolidin-1-yl)piperidine
• Synonyms: 1-{[1-(2-chlorobenzyl)-1H-1,2,3-triazol-4-yl]carbonyl}-4-(1-pyrrolidinyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.9409911
• LogD (pH = 7.4): 0.27242008
• Log P: 2.4651942
• Molar Refractivity: 114.2277 cm^3
• Polarizability: 38.987366 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: 1.48
• LOG S: -2.93
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4