N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(carbamoylmethyl)piperidine-4-carboxamide

• ChemBase ID: 614979
• Molecular Formular: C13H22N6O2S
• Molecular Mass: 326.41778
• Monoisotopic Mass: 326.15249497
• SMILES: s1c(nnc1CCCNC(=O)C1CCN(CC(=O)N)CC1)N
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)NCCCc1nnc(s1)N
• InChI: InChI=1S/C13H22N6O2S/c14-10(20)8-19-6-3-9(4-7-19)12(21)16-5-1-2-11-17-18-13(15)22-11/h9H,1-8H2,(H2,14,20)(H2,15,18)(H,16,21)
• InChIKey: YBIASSYOKTYMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(carbamoylmethyl)piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-1-(carbamoylmethyl)piperidine-4-carboxamide
• Synonyms: 1-(2-amino-2-oxoethyl)-N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.128055
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.531172
• LogD (pH = 7.4): -1.9667467
• Log P: -1.6952621
• Molar Refractivity: 85.8946 cm^3
• Polarizability: 31.96058 Å^3
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.62
• LOG S: -1.51
• Polar Surface Area: 127.23 Å^2
• Rotatable Bonds: 7