N-cyclopropyl-3-{1-[(3-ethoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 418386
• Molecular Formular: C20H30N2O2
• Molecular Mass: 330.4644
• Monoisotopic Mass: 330.23072821
• SMILES: N1(Cc2cc(OCC)ccc2)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: CCOc1cccc(c1)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C20H30N2O2/c1-2-24-19-7-3-5-17(13-19)15-22-12-4-6-16(14-22)8-11-20(23)21-18-9-10-18/h3,5,7,13,16,18H,2,4,6,8-12,14-15H2,1H3,(H,21,23)
• InChIKey: IFBHUGVFEWBZFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[(3-ethoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[(3-ethoxyphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-cyclopropyl-3-[1-(3-ethoxybenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.784868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.25597236
• LogD (pH = 7.4): 1.4446507
• Log P: 2.7803118
• Molar Refractivity: 97.2236 cm^3
• Polarizability: 38.063805 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -3.52
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6