4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}-N-[1-(pyridin-2-yl)propan-2-yl]benzamide

• ChemBase ID: 483522
• Molecular Formular: C24H33N3O3
• Molecular Mass: 411.53712
• Monoisotopic Mass: 411.25219193
• SMILES: C(=O)(c1cc(OC2CCN(CC2)C(C)C)c(cc1)OC)NC(Cc1ncccc1)C
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(C)C)C(=O)NC(Cc1ccccn1)C
• InChI: InChI=1S/C24H33N3O3/c1-17(2)27-13-10-21(11-14-27)30-23-16-19(8-9-22(23)29-4)24(28)26-18(3)15-20-7-5-6-12-25-20/h5-9,12,16-18,21H,10-11,13-15H2,1-4H3,(H,26,28)
• InChIKey: FHLVOZBERTUZSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{[1-(propan-2-yl)piperidin-4-yl]oxy}-N-[1-(pyridin-2-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-[(1-isopropylpiperidin-4-yl)oxy]-4-methoxy-N-[1-(pyridin-2-yl)propan-2-yl]benzamide
• Synonyms: 3-[(1-isopropyl-4-piperidinyl)oxy]-4-methoxy-N-[1-methyl-2-(2-pyridinyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.805883
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44486782
• LogD (pH = 7.4): 1.2131829
• Log P: 2.774269
• Molar Refractivity: 118.6297 cm^3
• Polarizability: 46.103374 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: 2.38
• LOG S: -4.42
• Polar Surface Area: 63.69 Å^2
• Rotatable Bonds: 6