1-{spiro[2.3]hexane-1-carbonyl}-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 459169
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(n2nnc(c2)c2cscc2)CC1
• Canonical SMILES: O=C(C1CC21CCC2)N1CCC(CC1)n1nnc(c1)c1cscc1
• InChI: InChI=1S/C18H22N4OS/c23-17(15-10-18(15)5-1-6-18)21-7-2-14(3-8-21)22-11-16(19-20-22)13-4-9-24-12-13/h4,9,11-12,14-15H,1-3,5-8,10H2
• InChIKey: FWNGXMKIOOXBAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{spiro[2.3]hexane-1-carbonyl}-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-{spiro[2.3]hexane-1-carbonyl}-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(spiro[2.3]hex-1-ylcarbonyl)-4-[4-(3-thienyl)-1H-1,2,3-triazol-1-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4351513
• LogD (pH = 7.4): 2.4351532
• Log P: 2.4351532
• Molar Refractivity: 104.1324 cm^3
• Polarizability: 36.99705 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.15
• LOG S: -2.67
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3