N-[(3-methoxyphenyl)methyl]-3-[1-(quinoline-6-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 579541
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)CC(CCC(=O)NCc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H29N3O3/c1-32-23-8-2-5-20(15-23)17-28-25(30)12-9-19-6-4-14-29(18-19)26(31)22-10-11-24-21(16-22)7-3-13-27-24/h2-3,5,7-8,10-11,13,15-16,19H,4,6,9,12,14,17-18H2,1H3,(H,28,30)
• InChIKey: BDRGJMYOIFFLIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(quinoline-6-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(quinoline-6-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(6-quinolinylcarbonyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.402498
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1833901
• LogD (pH = 7.4): 3.196493
• Log P: 3.1966627
• Molar Refractivity: 124.1268 cm^3
• Polarizability: 48.9452 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -5.51
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 6