1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(2-phenylpropyl)piperidine-4-carboxamide

• ChemBase ID: 353933
• Molecular Formular: C27H32N4O
• Molecular Mass: 428.56918
• Monoisotopic Mass: 428.25761166
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)NCC(c2ccccc2)C)CC1
• Canonical SMILES: O=C(C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)NCC(c1ccccc1)C
• InChI: InChI=1S/C27H32N4O/c1-18(20-7-4-3-5-8-20)17-28-26(32)21-11-13-31(14-12-21)27-29-19(2)24-15-22-9-6-10-23(22)16-25(24)30-27/h3-5,7-8,15-16,18,21H,6,9-14,17H2,1-2H3,(H,28,32)
• InChIKey: UYFNDMKAAOVNRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(2-phenylpropyl)piperidine-4-carboxamide
• IUPAC Traditional name: 1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}-N-(2-phenylpropyl)piperidine-4-carboxamide
• Synonyms: 1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-N-(2-phenylpropyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.649942
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0487223
• LogD (pH = 7.4): 5.21627
• Log P: 5.2188993
• Molar Refractivity: 129.5878 cm^3
• Polarizability: 50.26826 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.78
• LOG S: -7.73
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 5