3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(3-methoxyphenyl)ethyl]benzamide

• ChemBase ID: 579154
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: C(=O)(c1cc(OC2CCN(CC(C)(C)C)CC2)ccc1)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cccc(c1)OC1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C26H36N2O3/c1-26(2,3)19-28-15-12-22(13-16-28)31-24-10-6-8-21(18-24)25(29)27-14-11-20-7-5-9-23(17-20)30-4/h5-10,17-18,22H,11-16,19H2,1-4H3,(H,27,29)
• InChIKey: DIGJNNGGPCJMIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(3-methoxyphenyl)ethyl]benzamide
• IUPAC Traditional name: 3-{[1-(2,2-dimethylpropyl)piperidin-4-yl]oxy}-N-[2-(3-methoxyphenyl)ethyl]benzamide
• Synonyms: 3-{[1-(2,2-dimethylpropyl)-4-piperidinyl]oxy}-N-[2-(3-methoxyphenyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.597243
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0920389
• LogD (pH = 7.4): 2.5605888
• Log P: 4.394464
• Molar Refractivity: 125.9205 cm^3
• Polarizability: 48.851166 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.82
• LOG S: -5.6
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 8