N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)-2-(piperidin-1-yl)acetamide

• ChemBase ID: 338487
• Molecular Formular: C27H38N4O2
• Molecular Mass: 450.61622
• Monoisotopic Mass: 450.29947648
• SMILES: N1(CCN(Cc2ccc(OC(CNC(=O)CN3CCCCC3)C)cc2)CC1)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCN(CC1)c1ccccc1)CNC(=O)CN1CCCCC1
• InChI: InChI=1S/C27H38N4O2/c1-23(20-28-27(32)22-29-14-6-3-7-15-29)33-26-12-10-24(11-13-26)21-30-16-18-31(19-17-30)25-8-4-2-5-9-25/h2,4-5,8-13,23H,3,6-7,14-22H2,1H3,(H,28,32)
• InChIKey: ZWXLSQHQPJVOQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)-2-(piperidin-1-yl)acetamide
• IUPAC Traditional name: N-(2-{4-[(4-phenylpiperazin-1-yl)methyl]phenoxy}propyl)-2-(piperidin-1-yl)acetamide
• Synonyms: N-(2-{4-[(4-phenyl-1-piperazinyl)methyl]phenoxy}propyl)-2-(1-piperidinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.366795
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.61275756
• LogD (pH = 7.4): 2.7663229
• Log P: 3.6755135
• Molar Refractivity: 134.9959 cm^3
• Polarizability: 52.178467 Å^3
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.37
• LOG S: -3.75
• Polar Surface Area: 48.05 Å^2
• Rotatable Bonds: 9