4-(3-benzoylpiperidine-1-carbonyl)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine

• ChemBase ID: 494842
• Molecular Formular: C30H34N4O2
• Molecular Mass: 482.61656
• Monoisotopic Mass: 482.26817635
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)N2CC(C(=O)c3ccccc3)CCC2)CC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccccc1)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1
• InChI: InChI=1S/C30H34N4O2/c1-20-26-17-23-9-5-10-24(23)18-27(26)32-30(31-20)33-15-12-22(13-16-33)29(36)34-14-6-11-25(19-34)28(35)21-7-3-2-4-8-21/h2-4,7-8,17-18,22,25H,5-6,9-16,19H2,1H3
• InChIKey: VKLTVNZPADTRBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzoylpiperidine-1-carbonyl)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine
• IUPAC Traditional name: 4-(3-benzoylpiperidine-1-carbonyl)-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine
• Synonyms: (1-{[1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidinyl]carbonyl}-3-piperidinyl)(phenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.39444
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.8775477
• LogD (pH = 7.4): 5.045096
• Log P: 5.0477257
• Molar Refractivity: 142.6903 cm^3
• Polarizability: 55.09416 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.68
• LOG S: -7.13
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4