4-(1H-imidazol-1-ylmethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 766259
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: n1c(NC(=O)N2CCC(Cn3cncc3)CC2)snc1c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)Cn1cncc1)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c25-18(21-17-20-16(22-26-17)15-4-2-1-3-5-15)24-9-6-14(7-10-24)12-23-11-8-19-13-23/h1-5,8,11,13-14H,6-7,9-10,12H2,(H,20,21,22,25)
• InChIKey: PSKBCFQBQAVKGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide
• Synonyms: 4-(1H-imidazol-1-ylmethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.220396
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4102778
• LogD (pH = 7.4): 2.9841452
• Log P: 3.0605643
• Molar Refractivity: 113.4877 cm^3
• Polarizability: 38.371197 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.96
• LOG S: -3.56
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 4