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

• ChemBase ID: 860222
• Molecular Formular: C14H24N4OS
• Molecular Mass: 296.43156
• Monoisotopic Mass: 296.16708241
• SMILES: n1nc(sc1CNC(=O)C1CCN(CC1)C(C)C)CC
• Canonical SMILES: CCc1nnc(s1)CNC(=O)C1CCN(CC1)C(C)C
• InChI: InChI=1S/C14H24N4OS/c1-4-12-16-17-13(20-12)9-15-14(19)11-5-7-18(8-6-11)10(2)3/h10-11H,4-9H2,1-3H3,(H,15,19)
• InChIKey: ZRRJDYQWOWWOLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31989
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5246809
• LogD (pH = 7.4): -1.2082244
• Log P: 0.84968275
• Molar Refractivity: 82.5947 cm^3
• Polarizability: 31.286715 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.91
• LOG S: -2.14
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5