3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-(quinolin-6-ylmethyl)benzamide

• ChemBase ID: 541889
• Molecular Formular: C25H27N3O4
• Molecular Mass: 433.49958
• Monoisotopic Mass: 433.20015636
• SMILES: N1(C(=O)C)CCC(Oc2cc(C(=O)NCc3cc4c(nccc4)cc3)ccc2OC)CC1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)C)C(=O)NCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C25H27N3O4/c1-17(29)28-12-9-21(10-13-28)32-24-15-20(6-8-23(24)31-2)25(30)27-16-18-5-7-22-19(14-18)4-3-11-26-22/h3-8,11,14-15,21H,9-10,12-13,16H2,1-2H3,(H,27,30)
• InChIKey: NEEFYWZLJVTMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-(quinolin-6-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(1-acetylpiperidin-4-yl)oxy]-4-methoxy-N-(quinolin-6-ylmethyl)benzamide
• Synonyms: 3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxy-N-(6-quinolinylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.67772
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8317057
• LogD (pH = 7.4): 1.867569
• Log P: 1.8680478
• Molar Refractivity: 121.2157 cm^3
• Polarizability: 47.768482 Å^3
• Polar Surface Area: 80.76 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: 1.25
• LOG S: -4.78
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 5