methyl 4-({[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}methyl)benzoate

• ChemBase ID: 541266
• Molecular Formular: C24H26N4O3
• Molecular Mass: 418.48824
• Monoisotopic Mass: 418.20049071
• SMILES: c1(nc(c2c(n1)cccc2)C)N1CCC(C(=O)NCc2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cccc2
• InChI: InChI=1S/C24H26N4O3/c1-16-20-5-3-4-6-21(20)27-24(26-16)28-13-11-18(12-14-28)22(29)25-15-17-7-9-19(10-8-17)23(30)31-2/h3-10,18H,11-15H2,1-2H3,(H,25,29)
• InChIKey: WIDQLRSGQSBHHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[1-(4-methylquinazolin-2-yl)piperidin-4-yl]formamido}methyl)benzoate
• Synonyms: methyl 4-[({[1-(4-methyl-2-quinazolinyl)-4-piperidinyl]carbonyl}amino)methyl]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.064381
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.519092
• LogD (pH = 7.4): 3.5605018
• Log P: 3.5610569
• Molar Refractivity: 119.5053 cm^3
• Polarizability: 46.32758 Å^3
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.27
• LOG S: -6.42
• Polar Surface Area: 84.42 Å^2
• Rotatable Bonds: 5