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

• ChemBase ID: 452485
• Molecular Formular: C17H22N4OS
• Molecular Mass: 330.44778
• Monoisotopic Mass: 330.15143234
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(CC2)CC)ccc1
• Canonical SMILES: CCN1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C17H22N4OS/c1-3-21-9-7-13(8-10-21)16(22)18-15-6-4-5-14(11-15)17-20-19-12(2)23-17/h4-6,11,13H,3,7-10H2,1-2H3,(H,18,22)
• InChIKey: VLTZTRZGDVXBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732857
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.297057
• LogD (pH = 7.4): 0.21343376
• Log P: 1.9772711
• Molar Refractivity: 106.2694 cm^3
• Polarizability: 36.002853 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.7
• LOG S: -4.04
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3