3,4,5-trimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase ID: 501221
• Molecular Formular: C23H30N2O4
• Molecular Mass: 398.4953
• Monoisotopic Mass: 398.22055745
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C23H30N2O4/c1-27-20-14-18(15-21(28-2)22(20)29-3)23(26)24-19-10-7-12-25(16-19)13-11-17-8-5-4-6-9-17/h4-6,8-9,14-15,19H,7,10-13,16H2,1-3H3,(H,24,26)
• InChIKey: GLLQEXYQRDMBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,5-trimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• IUPAC Traditional name: 3,4,5-trimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide
• Synonyms: 3,4,5-trimethoxy-N-[1-(2-phenylethyl)-3-piperidinyl]benzamide

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 114.0206 cm^3
• Polarizability: 43.92162 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 14.45194
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.37663898
• LogD (pH = 7.4): 2.1495576
• Log P: 3.0718918

供应商提供(Chembridge)

• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1
• Log P: 3.29
• LOG S: -4.21