N-cyclopropyl-3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 426902
• Molecular Formular: C21H32N2O3
• Molecular Mass: 360.49038
• Monoisotopic Mass: 360.24129289
• SMILES: N1(Cc2cc(c(cc2)OC)OCC)CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCCC(C1)CCC(=O)NC1CC1
• InChI: InChI=1S/C21H32N2O3/c1-3-26-20-13-17(6-10-19(20)25-2)15-23-12-4-5-16(14-23)7-11-21(24)22-18-8-9-18/h6,10,13,16,18H,3-5,7-9,11-12,14-15H2,1-2H3,(H,22,24)
• InChIKey: QKISLEUMGKXWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-cyclopropyl-3-{1-[(3-ethoxy-4-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-cyclopropyl-3-[1-(3-ethoxy-4-methoxybenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.708872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17277664
• LogD (pH = 7.4): 1.5917583
• Log P: 2.6226406
• Molar Refractivity: 103.6868 cm^3
• Polarizability: 40.5779 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: 2.46
• LOG S: -3.48
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6