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

• ChemBase ID: 409211
• Molecular Formular: C24H28N4OS
• Molecular Mass: 420.57032
• Monoisotopic Mass: 420.19838254
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(CC(c3ccccc3)C)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)CC(c1ccccc1)C)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C24H28N4OS/c1-17(19-7-4-3-5-8-19)16-28-13-11-20(12-14-28)23(29)25-22-10-6-9-21(15-22)24-27-26-18(2)30-24/h3-10,15,17,20H,11-14,16H2,1-2H3,(H,25,29)
• InChIKey: ITDTZAMJJCVYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.73287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61937594
• LogD (pH = 7.4): 1.9221783
• Log P: 3.9985702
• Molar Refractivity: 135.36 cm^3
• Polarizability: 47.36715 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -6.03
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 6