1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one

• ChemBase ID: 314495
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: c1(nnc(s1)C)CN1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: Cc1nnc(s1)CN1CCC(CC1)(C(=O)C)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-13(21)17(15-6-4-3-5-7-15)8-10-20(11-9-17)12-16-19-18-14(2)22-16/h3-7H,8-12H2,1-2H3
• InChIKey: OIMIUCDQYIGVIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenylpiperidin-4-yl}ethan-1-one
• IUPAC Traditional name: 1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenylpiperidin-4-yl}ethanone
• Synonyms: 1-{1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-4-phenyl-4-piperidinyl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.672382
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9006418
• LogD (pH = 7.4): 1.9221466
• Log P: 1.9784743
• Molar Refractivity: 90.2286 cm^3
• Polarizability: 34.195473 Å^3
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.74
• LOG S: -1.98
• Polar Surface Area: 46.09 Å^2
• Rotatable Bonds: 4