1-{4-[(4-methoxy-3-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase ID: 818108
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: C(=O)(N1CCC(Oc2c(ccc(c2)CN2CCN(C(=O)C)CC2)OC)CC1)c1cnccc1
• Canonical SMILES: COc1ccc(cc1OC1CCN(CC1)C(=O)c1cccnc1)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C25H32N4O4/c1-19(30)28-14-12-27(13-15-28)18-20-5-6-23(32-2)24(16-20)33-22-7-10-29(11-8-22)25(31)21-4-3-9-26-17-21/h3-6,9,16-17,22H,7-8,10-15,18H2,1-2H3
• InChIKey: NVFGHQNTTPMSTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(4-methoxy-3-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(4-methoxy-3-{[1-(pyridine-3-carbonyl)piperidin-4-yl]oxy}phenyl)methyl]piperazin-1-yl}ethanone
• Synonyms: 1-acetyl-4-(4-methoxy-3-{[1-(3-pyridinylcarbonyl)-4-piperidinyl]oxy}benzyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.36844182
• LogD (pH = 7.4): 0.524418
• Log P: 0.56351644
• Molar Refractivity: 126.0843 cm^3
• Polarizability: 48.437798 Å^3
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.5
• LOG S: -0.99
• Polar Surface Area: 75.21 Å^2
• Rotatable Bonds: 5