1'-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}spiro[indene-1,4'-piperidine]

• ChemBase ID: 355925
• Molecular Formular: C23H21ClN4O
• Molecular Mass: 404.89204
• Monoisotopic Mass: 404.14038899
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N1CCC2(C=Cc3c2cccc3)CC1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)N1CCC2(CC1)C=Cc1c2cccc1
• InChI: InChI=1S/C23H21ClN4O/c24-20-8-4-2-6-18(20)15-28-16-21(25-26-28)22(29)27-13-11-23(12-14-27)10-9-17-5-1-3-7-19(17)23/h1-10,16H,11-15H2
• InChIKey: MMQQKENGGNDRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3743005
• LogD (pH = 7.4): 4.374301
• Log P: 4.374301
• Molar Refractivity: 126.8519 cm^3
• Polarizability: 43.179153 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 3.55
• LOG S: -5.61