1-(5-phenyl-1,3,4-thiadiazol-2-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-4-amine

• ChemBase ID: 460599
• Molecular Formular: C18H23N7S
• Molecular Mass: 369.48712
• Monoisotopic Mass: 369.17356477
• SMILES: s1c(nnc1c1ccccc1)N1CCC(CC1)NCCCn1nncc1
• Canonical SMILES: C(NC1CCN(CC1)c1nnc(s1)c1ccccc1)CCn1nncc1
• InChI: InChI=1S/C18H23N7S/c1-2-5-15(6-3-1)17-21-22-18(26-17)24-12-7-16(8-13-24)19-9-4-11-25-14-10-20-23-25/h1-3,5-6,10,14,16,19H,4,7-9,11-13H2
• InChIKey: HOFJZGZFHFFDOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-4-amine
• IUPAC Traditional name: 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-N-[3-(1,2,3-triazol-1-yl)propyl]piperidin-4-amine
• Synonyms: 1-(5-phenyl-1,3,4-thiadiazol-2-yl)-N-[3-(1H-1,2,3-triazol-1-yl)propyl]piperidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1151413
• LogD (pH = 7.4): -0.69563633
• Log P: 2.117779
• Molar Refractivity: 126.7639 cm^3
• Polarizability: 39.626675 Å^3
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -2.47
• Polar Surface Area: 71.76 Å^2
• Rotatable Bonds: 7