1-(4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide

• ChemBase ID: 554695
• Molecular Formular: C25H28N4O
• Molecular Mass: 400.51602
• Monoisotopic Mass: 400.22631154
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NC2c3c(CCC2)cccc3)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cccc2)NC1CCCc2c1cccc2
• InChI: InChI=1S/C25H28N4O/c1-17-20-9-4-5-11-22(20)28-25(26-17)29-15-13-19(14-16-29)24(30)27-23-12-6-8-18-7-2-3-10-21(18)23/h2-5,7,9-11,19,23H,6,8,12-16H2,1H3,(H,27,30)
• InChIKey: FMQKLKJDCWPIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-(4-methylquinazolin-2-yl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)piperidine-4-carboxamide
• Synonyms: 1-(4-methyl-2-quinazolinyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.340512
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.504408
• LogD (pH = 7.4): 4.545818
• Log P: 4.546373
• Molar Refractivity: 119.6618 cm^3
• Polarizability: 46.658764 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.27
• LOG S: -6.73
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 3