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

• ChemBase ID: 502258
• Molecular Formular: C17H22N4O3S2
• Molecular Mass: 394.51158
• Monoisotopic Mass: 394.11333258
• SMILES: S(=O)(=O)(N1CCC(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C17H22N4O3S2/c1-3-26(23,24)21-9-7-13(8-10-21)16(22)18-15-6-4-5-14(11-15)17-20-19-12(2)25-17/h4-6,11,13H,3,7-10H2,1-2H3,(H,18,22)
• InChIKey: CHBIJLICLRKDTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732779
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85138696
• LogD (pH = 7.4): 0.8513931
• Log P: 0.8513934
• Molar Refractivity: 114.2654 cm^3
• Polarizability: 39.84414 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.39
• LOG S: -4.12
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4