4-(1-hydroxy-2-phenylethyl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperidine-1-carboxamide

• ChemBase ID: 574233
• Molecular Formular: C22H24N4O2S
• Molecular Mass: 408.51656
• Monoisotopic Mass: 408.16199703
• SMILES: n1c(NC(=O)N2CCC(C(Cc3ccccc3)O)CC2)snc1c1ccccc1
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1snc(n1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H24N4O2S/c27-19(15-16-7-3-1-4-8-16)17-11-13-26(14-12-17)22(28)24-21-23-20(25-29-21)18-9-5-2-6-10-18/h1-10,17,19,27H,11-15H2,(H,23,24,25,28)
• InChIKey: ZHCKEPJJUIYOLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.220223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.584936
• LogD (pH = 7.4): 4.5843115
• Log P: 4.584945
• Molar Refractivity: 126.8773 cm^3
• Polarizability: 44.00417 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.09
• LOG S: -4.82
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5