3-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase ID: 618621
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2cc(ccc2)C)c(nc(s1)N)C
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)c1sc(nc1C)N
• InChI: InChI=1S/C20H26N4O2S/c1-13-4-3-5-16(12-13)23-17(25)7-6-15-8-10-24(11-9-15)19(26)18-14(2)22-20(21)27-18/h3-5,12,15H,6-11H2,1-2H3,(H2,21,22)(H,23,25)
• InChIKey: GPSJOKFRFBVJPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC Traditional name: 3-[1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• Synonyms: 3-{1-[(2-amino-4-methyl-1,3-thiazol-5-yl)carbonyl]piperidin-4-yl}-N-(3-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2081375
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7008216
• LogD (pH = 7.4): 2.703139
• Log P: 2.7031686
• Molar Refractivity: 109.564 cm^3
• Polarizability: 40.428337 Å^3
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.34
• LOG S: -3.16
• Polar Surface Area: 88.32 Å^2
• Rotatable Bonds: 5