1-(5-chloropyridin-2-yl)-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperazine

• ChemBase ID: 511389
• Molecular Formular: C21H23ClN6O
• Molecular Mass: 410.89992
• Monoisotopic Mass: 410.16218707
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CCN(c2ncc(cc2)Cl)CC1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C21H23ClN6O/c22-18-8-9-20(23-15-18)26-11-13-27(14-12-26)21(29)19-16-28(25-24-19)10-4-7-17-5-2-1-3-6-17/h1-3,5-6,8-9,15-16H,4,7,10-14H2
• InChIKey: ZLSKQCKYQSZUTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-chloropyridin-2-yl)-4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]piperazine
• IUPAC Traditional name: 1-(5-chloropyridin-2-yl)-4-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]piperazine
• Synonyms: 1-(5-chloro-2-pyridinyl)-4-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8486338
• LogD (pH = 7.4): 3.8804235
• Log P: 3.8808453
• Molar Refractivity: 125.2968 cm^3
• Polarizability: 42.43268 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.06
• LOG S: -6.13
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6