2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-6-ethoxy-4-methylquinazoline

• ChemBase ID: 428440
• Molecular Formular: C27H39N5O2
• Molecular Mass: 465.63086
• Monoisotopic Mass: 465.31037551
• SMILES: c1(nc(c2c(n1)ccc(c2)OCC)C)N1CCC(C(=O)N2CCN(CC2)C2CCCCC2)CC1
• Canonical SMILES: CCOc1ccc2c(c1)c(C)nc(n2)N1CCC(CC1)C(=O)N1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C27H39N5O2/c1-3-34-23-9-10-25-24(19-23)20(2)28-27(29-25)32-13-11-21(12-14-32)26(33)31-17-15-30(16-18-31)22-7-5-4-6-8-22/h9-10,19,21-22H,3-8,11-18H2,1-2H3
• InChIKey: GTYWEGRBMBBHFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-6-ethoxy-4-methylquinazoline
• IUPAC Traditional name: 2-[4-(4-cyclohexylpiperazine-1-carbonyl)piperidin-1-yl]-6-ethoxy-4-methylquinazoline
• Synonyms: 2-{4-[(4-cyclohexyl-1-piperazinyl)carbonyl]-1-piperidinyl}-6-ethoxy-4-methylquinazoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.273681
• LogD (pH = 7.4): 3.0930612
• Log P: 3.9023097
• Molar Refractivity: 136.0402 cm^3
• Polarizability: 53.32585 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.84
• LOG S: -5.14
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 3