N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide

• ChemBase ID: 625339
• Molecular Formular: C17H27N5O2S
• Molecular Mass: 365.49358
• Monoisotopic Mass: 365.18854613
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCc1sc(nn1)N)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCCc1nnc(s1)N
• InChI: InChI=1S/C17H27N5O2S/c18-17-21-20-14(25-17)8-9-19-16(24)13-6-7-15(23)22(11-13)10-12-4-2-1-3-5-12/h12-13H,1-11H2,(H2,18,21)(H,19,24)
• InChIKey: CYXRFCYBLGTGAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-1-(cyclohexylmethyl)-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.139553
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6633225
• LogD (pH = 7.4): 0.66332644
• Log P: 0.66332656
• Molar Refractivity: 98.4493 cm^3
• Polarizability: 37.03165 Å^3
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.08
• LOG S: -2.79
• Polar Surface Area: 101.21 Å^2
• Rotatable Bonds: 6