2,3-dimethoxy-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase ID: 383860
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: c1(C(=O)NC2CN(CCc3ccccc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C22H28N2O3/c1-26-20-12-6-11-19(21(20)27-2)22(25)23-18-10-7-14-24(16-18)15-13-17-8-4-3-5-9-17/h3-6,8-9,11-12,18H,7,10,13-16H2,1-2H3,(H,23,25)
• InChIKey: MCVULNGKDZEPMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914169
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5828774
• LogD (pH = 7.4): 2.3569834
• Log P: 3.229563
• Molar Refractivity: 107.5574 cm^3
• Polarizability: 41.405323 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.62
• LOG S: -4.05
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 5