N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 397406
• Molecular Formular: C26H32N4O4
• Molecular Mass: 464.55668
• Monoisotopic Mass: 464.24235552
• SMILES: c1(nc2c(c(n1)C)ccc(c2)OC)N1CC(C(=O)NCCc2cc(c(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc2c(c1)nc(nc2C)N1CCCC(C1)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C26H32N4O4/c1-17-21-9-8-20(32-2)15-22(21)29-26(28-17)30-13-5-6-19(16-30)25(31)27-12-11-18-7-10-23(33-3)24(14-18)34-4/h7-10,14-15,19H,5-6,11-13,16H2,1-4H3,(H,27,31)
• InChIKey: RLGPENAPXRMLBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methoxy-4-methylquinazolin-2-yl)piperidine-3-carboxamide
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(7-methoxy-4-methyl-2-quinazolinyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177883
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 3.348351
• LogD (pH = 7.4): 3.526304
• Log P: 3.5291348
• Molar Refractivity: 131.4706 cm^3
• Polarizability: 51.303368 Å^3
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.29
• LOG S: -5.95
• Polar Surface Area: 85.81 Å^2
• Rotatable Bonds: 5