4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine

• ChemBase ID: 403537
• Molecular Formular: C15H20N4S
• Molecular Mass: 288.4111
• Monoisotopic Mass: 288.14086766
• SMILES: n1n(cc(n1)C1CC1)C1CCN(Cc2sccc2)CC1
• Canonical SMILES: c1csc(c1)CN1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C15H20N4S/c1-2-14(20-9-1)10-18-7-5-13(6-8-18)19-11-15(16-17-19)12-3-4-12/h1-2,9,11-13H,3-8,10H2
• InChIKey: QIGWSTVCGFNAAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-(4-cyclopropyl-1,2,3-triazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine
• Synonyms: 4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)-1-(2-thienylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.42032176
• LogD (pH = 7.4): 1.2889436
• Log P: 2.595557
• Molar Refractivity: 92.2627 cm^3
• Polarizability: 30.9914 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.91
• LOG S: -1.92
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4