1-(4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide

• ChemBase ID: 328114
• Molecular Formular: C22H26N4OS
• Molecular Mass: 394.53304
• Monoisotopic Mass: 394.18273247
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NC(Cc2cscc2)C)CC1
• Canonical SMILES: CC(Cc1cscc1)NC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C22H26N4OS/c1-15(13-17-9-12-28-14-17)23-21(27)18-7-10-26(11-8-18)22-24-16(2)19-5-3-4-6-20(19)25-22/h3-6,9,12,14-15,18H,7-8,10-11,13H2,1-2H3,(H,23,27)
• InChIKey: HABPVRBEWSRMJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-methylquinazolin-2-yl)-N-[1-(thiophen-3-yl)propan-2-yl]piperidine-4-carboxamide
• Synonyms: 1-(4-methyl-2-quinazolinyl)-N-[1-methyl-2-(3-thienyl)ethyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.377101
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.001293
• LogD (pH = 7.4): 4.042703
• Log P: 4.043258
• Molar Refractivity: 113.7596 cm^3
• Polarizability: 44.245872 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.32
• LOG S: -6.17
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5