4-(1-hydroxy-3-phenylpropyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)piperidine-1-carboxamide

• ChemBase ID: 364231
• Molecular Formular: C18H24N4O2S
• Molecular Mass: 360.47376
• Monoisotopic Mass: 360.16199703
• SMILES: c1(sc(nn1)C)NC(=O)N1CCC(CC1)C(CCc1ccccc1)O
• Canonical SMILES: OC(C1CCN(CC1)C(=O)Nc1nnc(s1)C)CCc1ccccc1
• InChI: InChI=1S/C18H24N4O2S/c1-13-20-21-17(25-13)19-18(24)22-11-9-15(10-12-22)16(23)8-7-14-5-3-2-4-6-14/h2-6,15-16,23H,7-12H2,1H3,(H,19,21,24)
• InChIKey: GZDWKDJQALDBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.30715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.203246
• LogD (pH = 7.4): 2.2027433
• Log P: 2.203254
• Molar Refractivity: 100.8174 cm^3
• Polarizability: 37.361465 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: 1.73
• LOG S: -3.3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5