3-(2-methoxyphenyl)-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]propanamide

• ChemBase ID: 354848
• Molecular Formular: C29H36N4O3
• Molecular Mass: 488.62114
• Monoisotopic Mass: 488.27874103
• SMILES: N1(c2ncccc2)CCN(Cc2ccc(cc2)OCCCNC(=O)CCc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CCC(=O)NCCCOc1ccc(cc1)CN1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C29H36N4O3/c1-35-27-8-3-2-7-25(27)12-15-29(34)31-17-6-22-36-26-13-10-24(11-14-26)23-32-18-20-33(21-19-32)28-9-4-5-16-30-28/h2-5,7-11,13-14,16H,6,12,15,17-23H2,1H3,(H,31,34)
• InChIKey: OIJJIAWOJURZNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[3-(4-{[4-(pyridin-2-yl)piperazin-1-yl]methyl}phenoxy)propyl]propanamide
• Synonyms: 3-(2-methoxyphenyl)-N-[3-(4-{[4-(2-pyridinyl)-1-piperazinyl]methyl}phenoxy)propyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.595804
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.9799224
• LogD (pH = 7.4): 3.7491405
• Log P: 4.075056
• Molar Refractivity: 143.8142 cm^3
• Polarizability: 55.216366 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.12
• LOG S: -5.89
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 11