1-cyclopentanecarbonyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide

• ChemBase ID: 558662
• Molecular Formular: C22H32N2O4
• Molecular Mass: 388.50048
• Monoisotopic Mass: 388.23620751
• SMILES: N1(C(=O)C2CCCC2)CCC(C(=O)NCc2c(c(OC)ccc2)OCC)CC1
• Canonical SMILES: CCOc1c(cccc1OC)CNC(=O)C1CCN(CC1)C(=O)C1CCCC1
• InChI: InChI=1S/C22H32N2O4/c1-3-28-20-18(9-6-10-19(20)27-2)15-23-21(25)16-11-13-24(14-12-16)22(26)17-7-4-5-8-17/h6,9-10,16-17H,3-5,7-8,11-15H2,1-2H3,(H,23,25)
• InChIKey: XJYLUFRKDDTSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopentanecarbonyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-cyclopentanecarbonyl-N-[(2-ethoxy-3-methoxyphenyl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(cyclopentylcarbonyl)-N-(2-ethoxy-3-methoxybenzyl)-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421902
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3417792
• LogD (pH = 7.4): 2.34178
• Log P: 2.34178
• Molar Refractivity: 108.2489 cm^3
• Polarizability: 42.11141 Å^3
• Polar Surface Area: 67.87 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: 2.51
• LOG S: -4.18
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7