N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(piperidin-3-yl)benzamide

• ChemBase ID: 722841
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 345.16233138
• SMILES: s1c(nnc1CCCNC(=O)c1ccc(cc1)C1CNCCC1)N
• Canonical SMILES: Nc1nnc(s1)CCCNC(=O)c1ccc(cc1)C1CCCNC1
• InChI: InChI=1S/C17H23N5OS/c18-17-22-21-15(24-17)4-2-10-20-16(23)13-7-5-12(6-8-13)14-3-1-9-19-11-14/h5-8,14,19H,1-4,9-11H2,(H2,18,22)(H,20,23)
• InChIKey: MQIKVHIAVPJDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(piperidin-3-yl)benzamide
• IUPAC Traditional name: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-(piperidin-3-yl)benzamide
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-4-piperidin-3-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.134793
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.0341258
• LogD (pH = 7.4): -1.3228298
• Log P: 1.1842644
• Molar Refractivity: 98.276 cm^3
• Polarizability: 36.26804 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.34
• LOG S: -2.86
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 6