1-(furan-2-ylmethyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-4-carboxamide

• ChemBase ID: 762055
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: n1nc(sc1CCNC(=O)C1CCN(Cc2occc2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)Cc1ccco1)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H22N4O2S/c1-12-18-19-15(23-12)4-7-17-16(21)13-5-8-20(9-6-13)11-14-3-2-10-22-14/h2-3,10,13H,4-9,11H2,1H3,(H,17,21)
• InChIKey: DEVDWHVBFAGSSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.770531
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3338876
• LogD (pH = 7.4): -0.5630272
• Log P: 0.39749643
• Molar Refractivity: 90.5033 cm^3
• Polarizability: 34.085926 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.26
• LOG S: -3.17
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6