1-(2-methylpentyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine

• ChemBase ID: 408692
• Molecular Formular: C19H28N4
• Molecular Mass: 312.45242
• Monoisotopic Mass: 312.23139692
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(CC1)CC(CCC)C
• Canonical SMILES: CCCC(CN1CCC(CC1)n1nnc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H28N4/c1-3-7-16(2)14-22-12-10-18(11-13-22)23-15-19(20-21-23)17-8-5-4-6-9-17/h4-6,8-9,15-16,18H,3,7,10-14H2,1-2H3
• InChIKey: BDIPXEPENWNUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methylpentyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine
• IUPAC Traditional name: 1-(2-methylpentyl)-4-(4-phenyl-1,2,3-triazol-1-yl)piperidine
• Synonyms: 1-(2-methylpentyl)-4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.74771446
• LogD (pH = 7.4): 1.6021683
• Log P: 4.2135525
• Molar Refractivity: 106.4799 cm^3
• Polarizability: 38.251083 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.14
• LOG S: -4.01
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6