N-cyclopropyl-4-methoxy-2-{[1-(quinolin-5-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 840323
• Molecular Formular: C26H29N3O3
• Molecular Mass: 431.52676
• Monoisotopic Mass: 431.2208918
• SMILES: c1(C(=O)NC2CC2)c(cc(cc1)OC)OC1CCN(Cc2c3c(nccc3)ccc2)CC1
• Canonical SMILES: COc1ccc(c(c1)OC1CCN(CC1)Cc1cccc2c1cccn2)C(=O)NC1CC1
• InChI: InChI=1S/C26H29N3O3/c1-31-21-9-10-23(26(30)28-19-7-8-19)25(16-21)32-20-11-14-29(15-12-20)17-18-4-2-6-24-22(18)5-3-13-27-24/h2-6,9-10,13,16,19-20H,7-8,11-12,14-15,17H2,1H3,(H,28,30)
• InChIKey: DAGUMMGPXYQWAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-4-methoxy-2-{[1-(quinolin-5-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-cyclopropyl-4-methoxy-2-{[1-(quinolin-5-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-cyclopropyl-4-methoxy-2-{[1-(5-quinolinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3357725
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.06705925
• LogD (pH = 7.4): 1.7673843
• Log P: 3.106718
• Molar Refractivity: 124.1557 cm^3
• Polarizability: 49.21526 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: 3.11
• LOG S: -4.89
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6