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

• ChemBase ID: 500360
• Molecular Formular: C23H30N4O2S
• Molecular Mass: 426.5749
• Monoisotopic Mass: 426.20894722
• SMILES: c1(nnc(s1)C)c1cc(NC(=O)C2CCN(C(=O)CCC3CCCC3)CC2)ccc1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)CCC1CCCC1)Nc1cccc(c1)c1nnc(s1)C
• InChI: InChI=1S/C23H30N4O2S/c1-16-25-26-23(30-16)19-7-4-8-20(15-19)24-22(29)18-11-13-27(14-12-18)21(28)10-9-17-5-2-3-6-17/h4,7-8,15,17-18H,2-3,5-6,9-14H2,1H3,(H,24,29)
• InChIKey: WRHXUBZAIVSAAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.732824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.149454
• LogD (pH = 7.4): 3.1494608
• Log P: 3.149461
• Molar Refractivity: 131.5693 cm^3
• Polarizability: 46.01187 Å^3
• Polar Surface Area: 75.19 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: 2.39
• LOG S: -6.43
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 6