N-[(3-chlorophenyl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide

• ChemBase ID: 439487
• Molecular Formular: C23H27ClN2O4
• Molecular Mass: 430.92448
• Monoisotopic Mass: 430.16593503
• SMILES: N1(C(=O)CCOC)CCC(CC1)Oc1ccc(C(=O)NCc2cc(Cl)ccc2)cc1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)NCc1cccc(c1)Cl
• InChI: InChI=1S/C23H27ClN2O4/c1-29-14-11-22(27)26-12-9-21(10-13-26)30-20-7-5-18(6-8-20)23(28)25-16-17-3-2-4-19(24)15-17/h2-8,15,21H,9-14,16H2,1H3,(H,25,28)
• InChIKey: IDVSKDOBWZWDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-chlorophenyl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• IUPAC Traditional name: N-[(3-chlorophenyl)methyl]-4-{[1-(3-methoxypropanoyl)piperidin-4-yl]oxy}benzamide
• Synonyms: N-(3-chlorobenzyl)-4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.016011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.535
• LogD (pH = 7.4): 2.5350003
• Log P: 2.5350003
• Molar Refractivity: 116.7888 cm^3
• Polarizability: 44.901226 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -5.42
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7