N-(2-methoxyethyl)-3-{[1-(quinolin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 496847
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: C(=O)(c1cc(OC2CCN(Cc3c4c(ncc3)cccc4)CC2)ccc1)NCCOC
• Canonical SMILES: COCCNC(=O)c1cccc(c1)OC1CCN(CC1)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C25H29N3O3/c1-30-16-13-27-25(29)19-5-4-6-22(17-19)31-21-10-14-28(15-11-21)18-20-9-12-26-24-8-3-2-7-23(20)24/h2-9,12,17,21H,10-11,13-16,18H2,1H3,(H,27,29)
• InChIKey: SOQQNECPISSQMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methoxyethyl)-3-{[1-(quinolin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-(2-methoxyethyl)-3-{[1-(quinolin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(2-methoxyethyl)-3-{[1-(4-quinolinylmethyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.569981
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.27877545
• LogD (pH = 7.4): 1.4259919
• Log P: 2.7518494
• Molar Refractivity: 121.5248 cm^3
• Polarizability: 48.119946 Å^3
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.86
• LOG S: -4.41
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 7