1-(2-{1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one

• ChemBase ID: 842505
• Molecular Formular: C27H39N5O
• Molecular Mass: 449.63146
• Monoisotopic Mass: 449.31546089
• SMILES: c1(nc2c(c(n1)C)cc(c(c2)C)C)N1CCC(N2CCC(CCN3C(=O)CCC3)CC2)CC1
• Canonical SMILES: O=C1CCCN1CCC1CCN(CC1)C1CCN(CC1)c1nc(C)c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C27H39N5O/c1-19-17-24-21(3)28-27(29-25(24)18-20(19)2)32-15-9-23(10-16-32)30-12-6-22(7-13-30)8-14-31-11-4-5-26(31)33/h17-18,22-23H,4-16H2,1-3H3
• InChIKey: XFHUVVXDBPIPTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• IUPAC Traditional name: 1-(2-{1-[1-(4,6,7-trimethylquinazolin-2-yl)piperidin-4-yl]piperidin-4-yl}ethyl)pyrrolidin-2-one
• Synonyms: 1-{2-[1'-(4,6,7-trimethyl-2-quinazolinyl)-1,4'-bipiperidin-4-yl]ethyl}-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.16578679
• LogD (pH = 7.4): 1.5623325
• Log P: 3.7048306
• Molar Refractivity: 135.4137 cm^3
• Polarizability: 52.506897 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.01
• LOG S: -5.34
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 5