2-(3-chlorophenyl)-N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 786810
• Molecular Formular: C26H29ClN4O2
• Molecular Mass: 464.98706
• Monoisotopic Mass: 464.19790387
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(CC1)NCCOc1cnccc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)NCCOc1cccnc1
• InChI: InChI=1S/C26H29ClN4O2/c27-21-4-1-3-20(17-21)18-26(32)30-23-6-8-24(9-7-23)31-14-10-22(11-15-31)29-13-16-33-25-5-2-12-28-19-25/h1-9,12,17,19,22,29H,10-11,13-16,18H2,(H,30,32)
• InChIKey: TYSATXDVDXDXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-N-[4-(4-{[2-(pyridin-3-yloxy)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: 2-(3-chlorophenyl)-N-[4-(4-{[2-(3-pyridinyloxy)ethyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.492955
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5865255
• LogD (pH = 7.4): 1.7341436
• Log P: 3.82752
• Molar Refractivity: 133.428 cm^3
• Polarizability: 50.86221 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.02
• LOG S: -6.23
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 9