2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide

• ChemBase ID: 508022
• Molecular Formular: C20H27N3OS2
• Molecular Mass: 389.57788
• Monoisotopic Mass: 389.1595545
• SMILES: c1(nc(cs1)C)SCC(=O)NC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CCCc1ccccc1)CSc1scc(n1)C
• InChI: InChI=1S/C20H27N3OS2/c1-16-14-25-20(21-16)26-15-19(24)22-18-10-6-12-23(13-18)11-5-9-17-7-3-2-4-8-17/h2-4,7-8,14,18H,5-6,9-13,15H2,1H3,(H,22,24)
• InChIKey: ADIANNWZRIGMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• IUPAC Traditional name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-[1-(3-phenylpropyl)piperidin-3-yl]acetamide
• Synonyms: 2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-[1-(3-phenylpropyl)-3-piperidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.221152
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.88483536
• LogD (pH = 7.4): 2.6567152
• Log P: 3.6011708
• Molar Refractivity: 110.2401 cm^3
• Polarizability: 42.875755 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.23
• LOG S: -4.74
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 8