1-(5-chloro-2-methylphenyl)-4-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)piperazine

• ChemBase ID: 410040
• Molecular Formular: C21H28ClN5O
• Molecular Mass: 401.93292
• Monoisotopic Mass: 401.19823822
• SMILES: c1(nnn(c1)C1CCCCCC1)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCCC1)N1CCN(CC1)c1cc(Cl)ccc1C
• InChI: InChI=1S/C21H28ClN5O/c1-16-8-9-17(22)14-20(16)25-10-12-26(13-11-25)21(28)19-15-27(24-23-19)18-6-4-2-3-5-7-18/h8-9,14-15,18H,2-7,10-13H2,1H3
• InChIKey: YVSVMPCGPWPXTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloro-2-methylphenyl)-4-(1-cycloheptyl-1H-1,2,3-triazole-4-carbonyl)piperazine
• IUPAC Traditional name: 1-(5-chloro-2-methylphenyl)-4-(1-cycloheptyl-1,2,3-triazole-4-carbonyl)piperazine
• Synonyms: 1-(5-chloro-2-methylphenyl)-4-[(1-cycloheptyl-1H-1,2,3-triazol-4-yl)carbonyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.803537
• LogD (pH = 7.4): 4.803617
• Log P: 4.803618
• Molar Refractivity: 123.828 cm^3
• Polarizability: 42.202362 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.7
• LOG S: -6.05
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 3