1-cycloheptanecarbonyl-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine

• ChemBase ID: 416176
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)C2CCCCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cscc1)C1CCCCCC1
• InChI: InChI=1S/C19H26N4OS/c24-19(15-5-3-1-2-4-6-15)22-10-7-17(8-11-22)23-13-18(20-21-23)16-9-12-25-14-16/h9,12-15,17H,1-8,10-11H2
• InChIKey: XNELWVRMGADBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cycloheptanecarbonyl-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine
• IUPAC Traditional name: 1-cycloheptanecarbonyl-4-[4-(thiophen-3-yl)-1,2,3-triazol-1-yl]piperidine
• Synonyms: 1-(cycloheptylcarbonyl)-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): 3.645516
• LogD (pH = 7.4): 3.645519
• Log P: 3.645519
• Molar Refractivity: 110.7139 cm^3
• Polarizability: 39.564903 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: 2.51
• LOG S: -3.96
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3