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

• ChemBase ID: 369339
• Molecular Formular: C26H29N3O4
• Molecular Mass: 447.52616
• Monoisotopic Mass: 447.21580642
• SMILES: c1(C(=O)C2CN(Cc3nc4c(c(NC(=O)C)ccc4)cc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1C(=O)C1CCCN(C1)Cc1ccc2c(n1)cccc2NC(=O)C
• InChI: InChI=1S/C26H29N3O4/c1-17(30)27-23-7-4-8-24-21(23)11-9-19(28-24)16-29-13-5-6-18(15-29)26(31)22-12-10-20(32-2)14-25(22)33-3/h4,7-12,14,18H,5-6,13,15-16H2,1-3H3,(H,27,30)
• InChIKey: QVHOWIZCMVRSLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.531033
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5535302
• LogD (pH = 7.4): 2.9148946
• Log P: 3.0593941
• Molar Refractivity: 127.8342 cm^3
• Polarizability: 50.19453 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.91
• LOG S: -4.06
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5