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

• ChemBase ID: 604407
• Molecular Formular: C21H24N4O2S
• Molecular Mass: 396.50586
• Monoisotopic Mass: 396.16199703
• SMILES: N1(C(=O)C2=CCCC2)C(C(=O)Nc2cc(c3nnc(s3)C)ccc2)CCCC1
• Canonical SMILES: O=C(C1CCCCN1C(=O)C1=CCCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C21H24N4O2S/c1-14-23-24-20(28-14)16-9-6-10-17(13-16)22-19(26)18-11-4-5-12-25(18)21(27)15-7-2-3-8-15/h6-7,9-10,13,18H,2-5,8,11-12H2,1H3,(H,22,26)
• InChIKey: HBXZOGSCNXBYIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.07514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.833866
• LogD (pH = 7.4): 2.8338728
• Log P: 2.8338737
• Molar Refractivity: 122.8591 cm^3
• Polarizability: 42.09053 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: 3.28
• LOG S: -6.13
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4