N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide

• ChemBase ID: 640433
• Molecular Formular: C22H26N4O2S
• Molecular Mass: 410.53244
• Monoisotopic Mass: 410.17764709
• SMILES: C1(C2(C1)CCC2)C(=O)N1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC21CCC2)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C22H26N4O2S/c1-14-24-25-20(29-14)16-4-2-5-17(12-16)23-19(27)15-6-10-26(11-7-15)21(28)18-13-22(18)8-3-9-22/h2,4-5,12,15,18H,3,6-11,13H2,1H3,(H,23,27)
• InChIKey: CSLZIAXXPPSKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-{spiro[2.3]hexane-1-carbonyl}piperidine-4-carboxamide
• Synonyms: N-[3-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-1-(spiro[2.3]hex-1-ylcarbonyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.195055
• LogD (pH = 7.4): 2.1950624
• Log P: 2.1950626
• Molar Refractivity: 125.0137 cm^3
• Polarizability: 43.449497 Å^3
• Polar Surface Area: 75.19 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: 1.0
• LOG S: -6.3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4