N-cyclopropyl-4-methoxy-3-{[1-(quinolin-8-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 350857
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3c4ncccc4ccc3)CC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)Cc1cccc2c1nccc2)C(=O)NC1CC1
• InChI: InChI=1S/C26H29N3O3/c1-31-23-10-7-19(26(30)28-21-8-9-21)16-24(23)32-22-11-14-29(15-12-22)17-20-5-2-4-18-6-3-13-27-25(18)20/h2-7,10,13,16,21-22H,8-9,11-12,14-15,17H2,1H3,(H,28,30)
• InChIKey: ZBDXBUAFSWBZDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-3-{[1-(quinolin-8-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-3-{[1-(quinolin-8-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cyclopropyl-4-methoxy-3-{[1-(8-quinolinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18835336
• LogD (pH = 7.4): 1.9299178
• Log P: 3.106718
• Molar Refractivity: 124.1557 cm^3
• Polarizability: 49.215 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.83
• LOG S: -4.96
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6