3-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

• ChemBase ID: 663438
• Molecular Formular: C23H27ClN2O3
• Molecular Mass: 414.92508
• Monoisotopic Mass: 414.17102041
• SMILES: c12cc(NC(=O)CCC3CCN(Cc4cc(Cl)ccc4)CC3)ccc1OCCO2
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CCC1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C23H27ClN2O3/c24-19-3-1-2-18(14-19)16-26-10-8-17(9-11-26)4-7-23(27)25-20-5-6-21-22(15-20)29-13-12-28-21/h1-3,5-6,14-15,17H,4,7-13,16H2,(H,25,27)
• InChIKey: RUQLWJSSVDLSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• IUPAC Traditional name: 3-{1-[(3-chlorophenyl)methyl]piperidin-4-yl}-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
• Synonyms: 3-[1-(3-chlorobenzyl)-4-piperidinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.356643
• LogD (pH = 7.4): 3.1183996
• Log P: 4.1724024
• Molar Refractivity: 116.1982 cm^3
• Polarizability: 44.659252 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.88
• LOG S: -5.26
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 6