N-(2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide

• ChemBase ID: 864555
• Molecular Formular: C27H31N3O3
• Molecular Mass: 445.55334
• Monoisotopic Mass: 445.23654187
• SMILES: c1(C(=O)C2CN(Cc3nc4c(c(NC(=O)C)ccc4)cc3)CCC2)cc(c(c(c1)C)OC)C
• Canonical SMILES: COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C27H31N3O3/c1-17-13-21(14-18(2)27(17)33-4)26(32)20-7-6-12-30(15-20)16-22-10-11-23-24(28-19(3)31)8-5-9-25(23)29-22/h5,8-11,13-14,20H,6-7,12,15-16H2,1-4H3,(H,28,31)
• InChIKey: IQOVIIFYZSRZAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• IUPAC Traditional name: N-(2-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}quinolin-5-yl)acetamide
• Synonyms: N-(2-{[3-(4-methoxy-3,5-dimethylbenzoyl)-1-piperidinyl]methyl}-5-quinolinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5316725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.425484
• LogD (pH = 7.4): 3.9807441
• Log P: 4.243908
• Molar Refractivity: 131.4534 cm^3
• Polarizability: 51.22108 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.88
• LOG S: -5.25
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 5