N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(3-phenylpiperidin-1-yl)acetamide

• ChemBase ID: 525626
• Molecular Formular: C19H26N4OS
• Molecular Mass: 358.50094
• Monoisotopic Mass: 358.18273247
• SMILES: c1(nc(cs1)CNC(=O)CN1CC(c2ccccc2)CCC1)N(C)C
• Canonical SMILES: O=C(CN1CCCC(C1)c1ccccc1)NCc1csc(n1)N(C)C
• InChI: InChI=1S/C19H26N4OS/c1-22(2)19-21-17(14-25-19)11-20-18(24)13-23-10-6-9-16(12-23)15-7-4-3-5-8-15/h3-5,7-8,14,16H,6,9-13H2,1-2H3,(H,20,24)
• InChIKey: AAGZYXUJYROLIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(3-phenylpiperidin-1-yl)acetamide
• IUPAC Traditional name: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(3-phenylpiperidin-1-yl)acetamide
• Synonyms: N-{[2-(dimethylamino)-1,3-thiazol-4-yl]methyl}-2-(3-phenyl-1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.817602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.68034726
• LogD (pH = 7.4): 2.325803
• Log P: 2.6910608
• Molar Refractivity: 102.7009 cm^3
• Polarizability: 39.16971 Å^3
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.09
• LOG S: -3.6
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 6