N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carboxamide

• ChemBase ID: 417845
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N1CCC(C(=O)NCC(COc2cc(OC)ccc2)O)CC1
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)C1CCN(CC1)c1nc(C)c2c(n1)cc1c(c2)CCC1)O
• InChI: InChI=1S/C28H34N4O4/c1-18-25-13-20-5-3-6-21(20)14-26(25)31-28(30-18)32-11-9-19(10-12-32)27(34)29-16-22(33)17-36-24-8-4-7-23(15-24)35-2/h4,7-8,13-15,19,22,33H,3,5-6,9-12,16-17H2,1-2H3,(H,29,34)
• InChIKey: WICHYXAUCLHASO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-{4-methyl-6H,7H,8H-cyclopenta[g]quinazolin-2-yl}piperidine-4-carboxamide
• Synonyms: N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1-(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.037959
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 3.5266583
• LogD (pH = 7.4): 3.694206
• Log P: 3.6968355
• Molar Refractivity: 138.7265 cm^3
• Polarizability: 54.045715 Å^3
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.78
• LOG S: -6.73
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 7