N,4-dimethyl-2-(methylamino)-N-[1-(2-phenylethyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide

• ChemBase ID: 382579
• Molecular Formular: C20H28N4OS
• Molecular Mass: 372.52752
• Monoisotopic Mass: 372.19838254
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)c(nc(s1)NC)C
• Canonical SMILES: CNc1nc(c(s1)C(=O)N(C1CCCN(C1)CCc1ccccc1)C)C
• InChI: InChI=1S/C20H28N4OS/c1-15-18(26-20(21-2)22-15)19(25)23(3)17-10-7-12-24(14-17)13-11-16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-14H2,1-3H3,(H,21,22)
• InChIKey: AHUGHVRQVOOABB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,4-dimethyl-2-(methylamino)-N-[1-(2-phenylethyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N,4-dimethyl-2-(methylamino)-N-[1-(2-phenylethyl)piperidin-3-yl]-1,3-thiazole-5-carboxamide
• Synonyms: N,4-dimethyl-2-(methylamino)-N-[1-(2-phenylethyl)-3-piperidinyl]-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.840579
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28328452
• LogD (pH = 7.4): 2.0556302
• Log P: 2.8482122
• Molar Refractivity: 108.7788 cm^3
• Polarizability: 40.732708 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: 3.59
• LOG S: -4.36
• Polar Surface Area: 48.47 Å^2
• Rotatable Bonds: 5