1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 737148
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCCc1ccccc1)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C22H24N4O2S/c27-21(20-11-6-14-29-20)18-10-5-12-25(15-18)22(28)19-16-26(24-23-19)13-4-9-17-7-2-1-3-8-17/h1-3,6-8,11,14,16,18H,4-5,9-10,12-13,15H2
• InChIKey: YEEPKHZOTRRZBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]-3-(thiophene-2-carbonyl)piperidine
• Synonyms: (1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247425
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0579143
• LogD (pH = 7.4): 4.0579143
• Log P: 4.0579143
• Molar Refractivity: 124.7217 cm^3
• Polarizability: 42.719193 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.0
• LOG S: -5.23
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 7